ACCESSION: EA020707
RECORD_TITLE: Indomethacin; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 3584
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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 358.0851
MS$FOCUSED_ION: PRECURSOR_M/Z 358.0841
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  51.0228 1 C4H3+ 51.0229 -1.7
  75.0229 1 C6H3+ 75.0229 -0.62
  79.0182 1 C5H3O+ 79.0178 3.91
  86.9996 1 C4H4Cl+ 86.9996 -0.28
  93.0331 1 C6H5O+ 93.0335 -3.77
  110.9995 1 C6H4Cl+ 110.9996 -0.67
  114.9944 1 C5H4ClO+ 114.9945 -1.38
  129.0101 1 C6H6ClO+ 129.0102 -0.46
  131.0728 1 C9H9N+ 131.073 -0.92
  138.9944 1 C7H4ClO+ 138.9945 -1.14
  139.0057 1 C9HNO+ 139.0053 2.77
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  51.0228 6030.6 19
  75.0229 25471.5 82
  79.0182 3843.2 12
  86.9996 24546.8 79
  93.0331 3790.5 12
  110.9995 37220.5 120
  114.9944 3861.6 12
  129.0101 14450.2 46
  131.0728 4620.8 14
  138.9944 126126.4 408
  139.0057 308253.8 999
