ACCESSION: MSBNK-MSSJ-MSJ03051
RECORD_TITLE: Sulindac; LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-03di-0190000000-1f26833934ac186c3c2a
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  32.3 1165 21
  33.1 1165 21
  93.1 4845 88
  105.3 1165 21
  124.1 2977 54
  136.1 12663 229
  137.0 29925 541
  148.6 1165 21
  159.2 582 11
  170.9 1165 21
  191.0 3988 72
  220.1 1165 21
  221.0 582 11
  222.1 1165 21
  233.0 1061 19
  235.2 582 11
  246.3 1165 21
  247.2 1526 28
  248.0 8233 149
  251.0 3048 55
  261.1 25372 459
  262.1 16463 298
  263.1 44493 805
  264.1 44090 797
  266.7 1815 33
  274.2 1165 21
  275.0 2704 49
  276.2 582 11
  278.3 931 17
  279.1 4240 77
  280.2 12582 228
  281.1 17332 313
  290.2 11222 203
  296.1 55243 999
  308.8 1165 21
//