MassBank Record: MSBNK-Eawag-EA020758
ACCESSION: MSBNK-Eawag-EA020758
RECORD_TITLE: Indomethacin; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 207
CH$NAME: Indomethacin
CH$NAME: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H16ClNO4
CH$EXACT_MASS: 357.0768
CH$SMILES: COC1=CC2=C(C=C1)N(C(=O)C3=CC=C(Cl)C=C3)C(C)=C2CC(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$LINK: CHEBI
49662
CH$LINK: KEGG
C01926
CH$LINK: PUBCHEM
CID:3715
CH$LINK: INCHIKEY
CGIGDMFJXJATDK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3584
CH$LINK: COMPTOX
DTXSID9020740
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 356.0687
MS$FOCUSED_ION: PRECURSOR_M/Z 356.0695
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-03di-0019000000-b9916635c4db449698ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
270.0682 C19H10O2- 2 270.0686 -1.4
297.0557 C17H12ClNO2- 1 297.0562 -1.63
312.0795 C18H15ClNO2- 1 312.0797 -0.67
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
270.0682 2902.6 46
297.0557 4636.1 74
312.0795 61858.1 999
//