Last active
January 25, 2016 11:13
-
-
Save meowcat/23fded670d15fe8f475b to your computer and use it in GitHub Desktop.
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
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 | |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
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 | |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
We could consider adding PubChem CID as a regular synonym for searchability. Or not.