ACCESSION: MSBNK-Eawag-EQ312205
RECORD_TITLE: Acemetacin; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3122

CH$NAME: Acemetacin
CH$NAME: Rantudil
CH$NAME: 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetyl]oxyacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₁₈ClNO₆
CH$EXACT_MASS: 415.08227
CH$SMILES: Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)CC(=O)OCC(=O)O
CH$IUPAC: InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)
CH$LINK: CAS 53164-05-9
CH$LINK: KEGG D01582
CH$LINK: PUBCHEM CID:1981
CH$LINK: INCHIKEY FSQKKOOTNAMONP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1904
CH$LINK: COMPTOX DTXSID7022540

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 12.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 416.0897
MS$FOCUSED_ION: PRECURSOR_M/Z 416.0895
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 1.9.6

PK$SPLASH: splash10-000i-0900000000-8939159ece125ac8a14b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0229 C6H3+ 1 75.0229 0.31
  86.9996 C4H4Cl+ 1 86.9996 0.41
  110.9995 C6H4Cl+ 1 110.9996 -0.58
  129.0102 C6H6ClO+ 1 129.0102 0.4
  138.9946 C7H4ClO+ 1 138.9945 0.37
  139.0057 C9HNO+ 1 139.0053 3.27
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  75.0229 224541.1 123
  86.9996 107366.9 59
  110.9995 100122.9 55
  129.0102 633026.7 349
  138.9946 1810516.7 999
  139.0057 1380204.4 761
//