MassBank Record: MSBNK-MSSJ-MSJ01902
ACCESSION: MSBNK-MSSJ-MSJ01902
RECORD_TITLE: Indometacin; LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.281 min
AC$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: splash10-0a59-1690000000-0cf95dba9dd54b87ccad
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
35.1 8410 270
41.2 1025 33
110.9 5489 177
128.6 1750 56
141.8 1060 34
143.7 1590 51
156.3 832 27
157.9 31065 999
172.3 437 14
184.0 874 28
206.2 699 22
216.8 3791 122
218.1 2489 80
224.0 1023 33
226.0 437 14
226.9 1034 33
231.9 418 13
232.6 1750 56
245.1 1807 58
246.0 786 25
249.7 349 11
253.1 7690 247
254.1 2412 78
255.0 1153 37
267.0 2509 81
268.2 3193 103
269.5 1025 33
280.1 2880 93
281.1 11801 380
281.9 11907 383
296.1 1086 35
297.1 874 28
311.8 874 28
//