MassBank Record: MSBNK-MSSJ-MSJ01897
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
//