ACCESSION: MSBNK-MSSJ-MSJ01897
RECORD_TITLE: Indometacin; LC-ESI-QQ; MS; ESI; NEGATIVE
DATE: 2023.03.28
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 20230328-4.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$NAME: Indometacin
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₉H₁₆ClNO₄
CH$EXACT_MASS: 357.076783
CH$SMILES: CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O
CH$IUPAC: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
CH$LINK: CAS 53-86-1
CH$LINK: CHEMSPIDER 3584
CH$LINK: INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3715

AC$INSTRUMENT: LCMS-8040 coupled to Nexera XR (Shimadzu, Kyoto, Japan).
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 9.281 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

PK$SPLASH: splash10-08fr-0019000000-54383d57ff8ec1c20f6e
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  158.0 107585 31
  159.0 36964 11
  174.1 106477 31
  254.1 49898 14
  255.0 74822 21
  269.0 238115 68
  270.1 114709 33
  271.1 104164 30
  282.0 299945 86
  284.1 206743 59
  285.1 38273 11
  286.1 51404 15
  297.1 396072 113
  298.1 73272 21
  299.1 135383 39
  312.1 3487028 999
  313.2 669493 192
  314.1 1197924 343
  315.1 208939 60
  316.1 39156 11
  356.1 3049719 874
  357.1 700204 201
  358.1 1173210 336
  359.1 223539 64
  392.1 91127 26
  394.1 59029 17
  402.1 708442 203
  403.2 154408 44
  404.1 248577 71
  405.2 57424 16
//