get_splash.R

library(RMassBank)

peaks <- read.csv("peaks.csv")
message(RMassBank:::getSplash(peaks[,c("mz", "intensity")]))
# splash10-001j-9000100300-53a6cb4ceba8ad387ba1

peaks <- read.csv("peaks.csv")
peaks$mz <- round(peaks$mz, 4)
peaks$intensity <- round(peaks$intensity, 1)
message(RMassBank:::getSplash(peaks[,c("mz", "intensity")]))
# splash10-001j-9000100300-840de07e19f6ae3d5b0e

peaks <- read.csv("peaks.csv")
peaks$mz <- round(peaks$mz, 4)
peaks$intensity <- round(peaks$intensity, 0)
message(RMassBank:::getSplash(peaks[,c("mz", "intensity")]))
# splash10-001j-9000100300-840de07e19f6ae3d5b0e

peaks <- read.csv("peaks.csv")
peaks$mz <- round(peaks$mz, 4)
peaks$intensity <- floor(peaks$intensity)
RMassBank:::getSplash(peaks[,c("mz", "intensity")])
# splash10-001j-9000100300-840de07e19f6ae3d5b0e

peaks <- read.csv("peaks.csv")
peaks$mz <- round(peaks$mz, 4)
peaks$intensity <- ceiling(peaks$intensity)
message(RMassBank:::getSplash(peaks[,c("mz", "intensity")]))
# splash10-001j-9000100300-840de07e19f6ae3d5b0e

peaks <- read.csv("peaks.csv")
peaks$mz <- round(peaks$mz, 4)
peaks$intensity <- trunc(peaks$intensity, 1) # I don't actually know what this does
message(RMassBank:::getSplash(peaks[,c("mz", "intensity")]))
# splash10-001j-9000100300-840de07e19f6ae3d5b0e


# From validator:
# 08:11:46.105 ERROR massbank.cli.Validator - SPLASH from record file does not match SPLASH calculated from peaklist. splash10-001j-9000100300-840de07e19f6ae3d5b0e defined in record file, but splash10-001j-9000100300-153a9c6153253ef2a9a5 calculated from peaks.

MSBNK-EAWAG-ED046704.txt

ACCESSION: MSBNK-EAWAG-ED046704
RECORD_TITLE: Cyanopeptolin CP1048; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2023.06.28
AUTHORS: E. Janssen [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE purified compound
COMMENT: CyanoMetDB_ID 467
CH$NAME: Cyanopeptolin CP1048
CH$NAME: 4-((2-benzyl-15-(3-guanidinopropyl)-21-hydroxy-5-(4-hydroxyphenethyl)-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl)amino)-3-octanamido-4-oxobutanoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C52H76N10O13
CH$EXACT_MASS: 1048.5593
CH$SMILES: O=C(NC(C(NC(C(NC(CCCNC(N)=N)C(NC1C(N(C(C(N(C(C(NC2C(C)C)=O)CCC3=CC=C(O)C=C3)C)=O)CC4=CC=CC=C4)C(O)CC1)=O)=O)=O)C(OC2=O)C)=O)CC(O)=O)CCCCCCC
CH$IUPAC: InChI=1S/C52H76N10O13/c1-6-7-8-9-13-18-40(64)56-37(29-42(66)67)46(69)60-44-31(4)75-51(74)43(30(2)3)59-47(70)38(25-21-32-19-22-34(63)23-20-32)61(5)50(73)39(28-33-15-11-10-12-16-33)62-41(65)26-24-36(49(62)72)58-45(68)35(57-48(44)71)17-14-27-55-52(53)54/h10-12,15-16,19-20,22-23,30-31,35-39,41,43-44,63,65H,6-9,13-14,17-18,21,24-29H2,1-5H3,(H,56,64)(H,57,71)(H,58,68)(H,59,70)(H,60,69)(H,66,67)(H4,53,54,55)
CH$LINK: PUBCHEM CID:146684844
CH$LINK: INCHIKEY VYXPXPDSGOMRCH-UHFFFAOYSA-N
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 109-1092
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: 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
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.860 min
MS$FOCUSED_ION: BASE_PEAK 1049.5652
MS$FOCUSED_ION: PRECURSOR_M/Z 1049.5666
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.1
PK$SPLASH: splash10-001j-9000100300-840de07e19f6ae3d5b0e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  112.087 C5H10N3+ 1 112.0869 0.4
  120.0808 C8H10N+ 1 120.0808 -0.19
  164.1068 C10H14NO+ 1 164.107 -0.92
  215.1177 C13H15N2O+ 2 215.1179 -0.79
  223.1189 C10H15N4O2+ 1 223.119 -0.33
  240.1454 C10H18N5O2+ 1 240.1455 -0.42
  243.1127 C14H15N2O2+ 3 243.1128 -0.36
  309.1804 H25N10O9+ 4 309.18 1.24
  322.1443 C6H22N6O9+ 6 322.1443 0.05
  434.2072 C25H28N3O4+ 7 434.2074 -0.53
  481.2761 C36H35N+ 8 481.2764 -0.62
  755.3852 C42H53N5O8+ 12 755.3889 -4.89
  772.4161 C42H56N6O8+ 10 772.4154 0.84
  790.4244 C40H56N9O8+ 10 790.4246 -0.26
  1003.561 C51H75N10O11+ 1 1003.561 -0.04
  1031.555 C52H75N10O12+ 1 1031.556 -0.6
  1049.566 C52H77N10O13+ 1 1049.567 -0.76
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  112.087 2679171 13
  120.0808 2070870 10
  164.1068 32504938 167
  215.1177 6590179 33
  223.1189 6060016 31
  240.1454 3325411 17
  243.1127 13114276 67
  309.1804 3503857 18
  322.1443 2464506 12
  434.2072 34359048 176
  481.2761 8306463 42
  755.3852 4325881 22
  772.4161 20219846 104
  790.4244 109196096 562
  1003.561 14308928 73
  1031.555 194006896 999
  1049.566 173144816 891
//

peaks.csv