217045-new.msp

Name: methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyacrylate
Synon: Azoxystrobin
Synon: splash10-0z84000000-d532e80b217c51e4d7ec
Synon: $:99 InChI: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
InChIKey: WFDXOXNFNRHQEC-UHFFFAOYSA-N
Notes: O=C(OC)\C(=C\OC)c3ccccc3Oc2ncnc(Oc1c(C#N)cccc1)c2
Formula: C22H17N3O5
Synon: $:99 CID: 86400
CAS#: 215934-32-0
Synon: $:99 CAS: 131860-33-8
Synon: $:99 solvent: A water with 0.1% formic acid
Synon: $:99 data processing: RECALIBRATE loess on assigned fragments and MS1
Synon: $:99 retention time: 9.9
Synon: $:99 solvent: B methanol with 0.1% formic acid
Instrument_type: LC-ESI-ITFT
Synon: $:99 data processing: WHOLE RMassBank 1.3.1
Synon: $:99 data processing: REANALYZE Peaks with additional N2/O included
Special_fragmentation: HCD
Collision_energy: 75
Ionization: ESI
Synon: $:99 flow gradient: 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
Ion_mode: P
Compound_type: N/A; Environmental Standard
Synon: $:99 mass error: 0.003355999979248736
MW: 403
ExactMass: 403.1163
Synon: $:99 accession: EA008906
Synon: $:99 license: CC BY
Instrument: LTQ Orbitrap XL Thermo Scientific
Synon: $:99 mass accuracy: 0.008304379717143165
Spectrum_type: MS2
Synon: $:99 resolution: 7500
Synon: $:99 base peak: 404.1245
Precursor_type: [M+H]+
Synon: $:99 column name: XBridge C18 3.5um, 2.1x50mm, Waters
Synon: $:99 authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
Synon: $:99 origin: EA008906.txt
Synon: $:99 retention time: 9.9 min
Synon: $:99 data processing: DEPROFILE Spline
Synon: $:99 copyright: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
Synon: $:99 flow rate: 0.2
PrecursorMZ: 404.1241
Synon: $:99 Tag: massbank
Synon: $:99 Tag: LCMS
Comments: ID=EA008906 Contributor="Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag" License="CC BY" RT="9.9"
Num Peaks: 79
68.9973 1.073793
77.0385 2.044082
89.0385 6.028587
91.0414 0.9405
103.0413 2.133449
104.0494 5.955147
105.0333 1.436712
105.0576 1.321787
106.0652 1.023417
107.0495 0.98852
114.0337 5.184935
115.0416 1.169954
116.0494 5.305983
117.0334 1.485437
117.0576 2.773463
118.0414 1.521521
119.0368 1.984986
120.0442 6.149428
127.0416 2.514891
128.0497 4.051891
129.0334 3.182166
129.0446 15.456186
130.0291 2.947363
130.04 16.452773
132.0443 2.824871
133.0285 2.654084
133.0521 14.552303
134.0361 1.522071
134.0599 12.670271
141.0447 5.734482
143.0365 2.690081 "[M+2H+Na]+"
143.0602 7.10742
144.0443 7.447016
145.0285 2.394703
145.0521 8.214596
146.0235 3.361656
146.0601 0.965697
154.0526 0.96224
155.0363 1.515037
155.06 5.487898
156.0443 65.499597
157.0284 1.928177 "[M+3Na]+"
157.0521 0.99392
159.0314 1.272873
159.0554 1.449181
162.0309 1.648966
169.0397 4.290942
170.0476 5.590955
171.0553 14.128723
172.0392 100
177.0541 1.441493
181.0398 1.353193
182.0475 4.866751
183.0552 32.596821
184.0386 1.525356
186.055 1.389844
197.0342 1.94314
199.0501 18.42381
200.0342 35.498675
201.0417 5.972346
210.0422 7.345473
211.05 3.86946 "[M+H+NH4]+"
219.0683 0.901166
229.0767 0.980987
233.0708 1.216322
242.0322 2.030529
244.0866 3.682643 "[M+2ACN+2H]+"
245.0708 4.738756
246.0791 2.455846
259.087 1.08026
261.078 1.173944
272.0819 14.544306
273.0664 7.935386
274.0736 2.865478
284.0822 0.931728
300.0761 14.79058
301.0847 7.833498
328.0712 29.169189
329.0792 4.554312

217045-original.msp

Name: methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyacrylate
Synon: Azoxystrobin
InChI: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
InChIKey: WFDXOXNFNRHQEC-UHFFFAOYSA-N
total exact mass: 403.11682064400003
calculated InChI Code: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3
CAS: 131860-33-8
Pubchem SID: 58817173
Pubchem SID: 224032461
CAS: 215934-32-0
ChemFrog: 888-881-534
IBM: AA73466E318A699332930BEDCA3BC756
Pubchem SID: 129572659
ChemTik: CTK4E7223
NextMove Software: WFDXOXNFNRHQEC-GHRIWEEISA-N
PubChem CID: 86400
EPA Substance Registry Services: 627422
Pubchem SID: 162815540
Pubchem SID: 184546664
3B_SCI: 3B2-3002
Pubchem SID: 125339985
ZINC: ZINC13827839
Pubchem SID: 176314733
molecule formula: C22H17N3O5
calculated InChI Key: WFDXOXNFNRHQEC-UHFFFAOYSA-N
instrument type: LC-ESI-ITFT
data processing: DEPROFILE Spline
ion mode: positive
data processing: WHOLE RMassBank 1.3.1
license: CC BY
origin: EA008906.txt
column name: XBridge C18 3.5um, 2.1x50mm, Waters
collision energy: 75
copyright: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
authors: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
flow gradient: 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
retention time: 9.9
precursor type: [M+H]+
data processing: RECALIBRATE loess on assigned fragments and MS1
resolution: 7500
exact mass: 403.1163
ms level: MS2
flow rate: 0.2
fragmentation mode: HCD
compound class: N/A; Environmental Standard
data processing: REANALYZE Peaks with additional N2/O included
accession: EA008906
precursor m/z: 404.1241
mass error: 0.003355999979248736
ionization: ESI
solvent: A water with 0.1% formic acid
retention time: 9.9 min
mass accuracy: 0.008304379717143165
instrument: LTQ Orbitrap XL Thermo Scientific
solvent: B methanol with 0.1% formic acid
base peak: 404.1245
Tag: massbank
Tag: LCMS
Num Peaks: 79
68.9973 1.073793
77.0385 2.044082
89.0385 6.028587
91.0414 0.9405
103.0413 2.133449
104.0494 5.955147
105.0333 1.436712
105.0576 1.321787
106.0652 1.023417
107.0495 0.98852
114.0337 5.184935
115.0416 1.169954
116.0494 5.305983
117.0334 1.485437
117.0576 2.773463
118.0414 1.521521
119.0368 1.984986
120.0442 6.149428
127.0416 2.514891
128.0497 4.051891
129.0334 3.182166
129.0446 15.456186
130.0291 2.947363
130.04 16.452773
132.0443 2.824871
133.0285 2.654084
133.0521 14.552303
134.0361 1.522071
134.0599 12.670271
141.0447 5.734482
143.0365 2.690081 "[M+2H+Na]+"
143.0602 7.10742
144.0443 7.447016
145.0285 2.394703
145.0521 8.214596
146.0235 3.361656
146.0601 0.965697
154.0526 0.96224
155.0363 1.515037
155.06 5.487898
156.0443 65.499597
157.0284 1.928177 "[M+3Na]+"
157.0521 0.99392
159.0314 1.272873
159.0554 1.449181
162.0309 1.648966
169.0397 4.290942
170.0476 5.590955
171.0553 14.128723
172.0392 100
177.0541 1.441493
181.0398 1.353193
182.0475 4.866751
183.0552 32.596821
184.0386 1.525356
186.055 1.389844
197.0342 1.94314
199.0501 18.42381
200.0342 35.498675
201.0417 5.972346
210.0422 7.345473
211.05 3.86946 "[M+H+NH4]+"
219.0683 0.901166
229.0767 0.980987
233.0708 1.216322
242.0322 2.030529
244.0866 3.682643 "[M+2ACN+2H]+"
245.0708 4.738756
246.0791 2.455846
259.087 1.08026
261.078 1.173944
272.0819 14.544306
273.0664 7.935386
274.0736 2.865478
284.0822 0.931728
300.0761 14.79058
301.0847 7.833498
328.0712 29.169189
329.0792 4.554312

• As you see, my proposition is to map everything with no equivalent in NIST-MS to Synon: $:99. They will not be visible in the software but preserved in the database (they can be reexported.) See here https://docs.google.com/document/d/1wECDCXV6oQ8EnqV8IXt5Aw0quqTmLVHEmKvMG_0eaqA/edit and here https://docs.google.com/document/d/13Fy1155GsH7L7lTqth2rzsuGU6YIz0YOlf4-SkGUtSc/edit?usp=sharing for more detail
• The field PrecursorMZ is important, because if it isn't present the spectrum will be imported as nominal mass spectrum in NIST-MS. Also possibly Spectrum_type
• All the field names should not have spaces. For the Synon: $:99 mapped values I did not do this because it doesn't matter to NIST-MS
• NIST consistently uses Notes: c1ccc(cc1)S(=N)(=O)O for the SMILES. We could also do that even if it's not beautiful.
• Only one CAS# entry is registered in the database on import. If we want additional CAS#, we have to use Synon: $:99 or similar
• I propose to add the SPLASH as a regular synonym
  Synon: splash10-1234567890-sdkjfhskldfg
  because like this it will be searchable inside NIST-MS.
• Line #32 Special_fragmentation is an idea how to use the tag. I don't know what else it is used for.
• NIST consistently uses the Comment: field for some Key=Value pairs, some of which are actually displayed in the NIST-MS software.
  • Contributor="Stravs M, etc etc" separately mapped in UI
  • RT="12.1 min"
  • Mz_diff=0.123
  • License="CC-BY SA"
  • ID=EA123456
    Maybe we can also do this, if just as an "optical help" for the user.

Revision 3: corrected errors from R2
Revision 4/5: made a more "reduced" form with less information mapped, also added back the SMILES. I left the InChI in even though I do not deem it essential

Other available tags that could be used: Sample_inlet, Collision_gas, In-source_voltage, Charge. Also some stuff I am not terribly interested in, such as Salt, known_impurity, Salt/mix_CAS#. For specific spectra potentially interesting: Peptide_sequence, Peptide_mods (but don't bother if you don't have it mapped in MoNA in the first place.) MSn_pathway for MS3.

I tested and this file stays almost exactly the same if I import and re-export it from NIST-MS. The only things that change are:

• the order of some fields (Synon: Azoxystrobin, Formula, CAS get moved down)
• MW and ExactMass are recomputed when I set the options such in the Lib2NIST importer.
• DB# gets inserted. We could actually specify an ID: that would get registered as the DB#:, but it is limited in how high it can be. Not sure if we should do this.

We could consider adding PubChem CID as a regular synonym for searchability. Or not.

Added splash