MassBank Record: MSBNK-MSSJ-MSJ01901
ACCESSION: MSBNK-MSSJ-MSJ01901
RECORD_TITLE: Indometacin; LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 40 V; [M-H]-
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.281 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: PRECURSOR_M/Z 356.069506
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a59-0590000000-70c0a69990a4131520a6
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
35.1 3564 52
110.9 14539 212
130.0 1176 17
136.8 874 13
153.0 2156 31
158.0 63548 926
185.0 1097 16
185.7 1309 19
217.7 1299 19
218.7 1748 25
224.0 874 13
231.3 1586 23
233.0 874 13
245.0 1706 25
253.0 13946 203
254.0 10874 158
255.1 10451 152
268.0 3651 53
269.1 5478 80
279.6 3806 55
282.0 68550 999
297.1 4249 62
//