ACCESSION: MSBNK-MSSJ-MSJ03053
RECORD_TITLE: Sulindac; LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-03di-0290000000-cfe45f4f0507d0f77443
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  32.2 1165 60
  93.1 2141 109
  107.0 1165 60
  123.4 1400 72
  137.0 11261 576
  151.1 1061 54
  190.0 582 30
  190.9 1113 57
  220.0 634 32
  221.1 1165 60
  232.2 955 49
  233.6 582 30
  238.2 2684 137
  240.1 391 20
  247.8 9212 471
  250.9 2912 149
  251.8 582 30
  261.0 19536 999
  263.0 12320 630
  263.8 2396 123
  266.2 1165 60
  275.1 582 30
  277.3 1696 87
  278.9 6457 330
  280.1 2395 122
  291.8 582 30
  293.1 3863 198
  295.0 3214 164
  296.0 812 42
//