ACCESSION: MSBNK-MSSJ-MSJ03044
RECORD_TITLE: Sulindac; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 20 V; [M+H]+
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 357.095521
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-052f-0049000000-c60d009a85a928f69277
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  173.1 2955 22
  191.1 1971 15
  233.2 54444 403
  234.2 6007 44
  235.2 4532 34
  247.2 8516 63
  248.2 15927 118
  249.2 1510 11
  280.3 9016 67
  282.1 2791 21
  294.1 7530 56
  295.1 9910 73
  296.2 7409 55
  297.2 13775 102
  311.2 5208 39
  338.9 2564 19
  340.2 122792 908
  342.2 31322 232
  357.2 135028 999
//