ACCESSION: MSBNK-MSSJ-MSJ03052
RECORD_TITLE: Sulindac; LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 40 V; [M-HCO2]-
DATE: 2023.04.05
AUTHORS: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
LICENSE: CC BY
COPYRIGHT: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
COMMENT: Original data are in the 20230406-1.xlsx file.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.

CH$NAME: Sulindac
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₀H₁₇FO₃S
CH$EXACT_MASS: 356.088244
CH$SMILES: CC\1=C(C2=C(/C1=C\C3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O
CH$IUPAC: InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
CH$LINK: CAS 38194-50-2
CH$LINK: CHEMSPIDER 1265915
CH$LINK: INCHIKEY MLKXDPUZXIRXEP-MFOYZWKCSA-N
CH$LINK: PUBCHEM CID:1548887

AC$INSTRUMENT: LCMS-8040 coupled to Nexera XR (Shimadzu, Kyoto, Japan).
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME InertSustain C18 ID 2.1 microm, 2.1 x 100 mm (GL Science, Tokyo, Japan).
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, linear gradient from 90/10 to 2/98 at 0-9 min, 2/98 at 9-12 min, linear gradient from 2/98 to 90/10 at 12-12.1 min, 90/10 at 12.1-15 min.
AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.915 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 311.091137
MS$FOCUSED_ION: PRECURSOR_TYPE [M-HCO2]-

PK$SPLASH: splash10-03di-0190000000-1a17e1ca928b87d4012f
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  32.3 2104 58
  80.2 582 16
  92.2 1113 31
  93.2 3221 88
  124.0 2914 80
  125.1 1165 32
  136.0 10463 287
  137.0 13198 362
  176.9 582 16
  190.4 4106 113
  220.1 1709 47
  227.0 582 16
  233.2 1165 32
  235.2 1002 27
  246.2 582 16
  248.0 11123 305
  250.0 582 16
  251.0 5108 140
  252.4 465 13
  253.2 748 21
  261.1 36413 999
  263.2 31596 867
  264.1 14478 397
  265.4 582 16
  266.3 1162 32
  273.8 930 26
  276.3 582 16
  277.1 1113 31
  279.0 3445 95
  280.0 7645 210
  281.1 7795 214
  293.1 5569 153
  294.3 8422 231
  295.3 7954 218
  310.7 1749 48
//