ACCESSION: MSBNK-Athens_Univ-AU215102
RECORD_TITLE: Acemetacin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.21
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2151

CH$NAME: Acemetacin
CH$NAME: 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₁₈ClNO₆
CH$EXACT_MASS: 415.0822650
CH$SMILES: Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)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$LINK: CHEBI 31162
CH$LINK: KEGG D01582
CH$LINK: PUBCHEM CID:1981
CH$LINK: INCHIKEY FSQKKOOTNAMONP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1904
CH$LINK: COMPTOX DTXSID7022540

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.888 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 150.1129
MS$FOCUSED_ION: PRECURSOR_M/Z 416.0895
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-000i-0900000000-c5202d3fb48f6df18dce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  138.9948 C7H4ClO+ 1 138.9945 1.84
  139.998 C5H2NO4+ 1 139.9978 0.84
  140.9925 C7H4[37]ClO+ 1 140.9921 2.9
  158.1187 C8H16NO2+ 2 158.1176 7.24
  174.0917 C11H12NO+ 3 174.0913 1.8
  175.0965 C8H15O4+ 3 175.0965 -0.2
  260.0938 C14H14NO4+ 3 260.0917 8.04
  312.0801 C18H15ClNO2+ 4 312.0786 5.02
  314.077 C17H14O6+ 5 314.0785 -4.64
  416.0922 C21H19ClNO6+ 1 416.0895 6.45
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  138.9948 12224 999
  139.998 1252 102
  140.9925 3928 321
  158.1187 368 30
  174.0917 1940 158
  175.0965 304 24
  260.0938 612 50
  312.0801 1132 92
  314.077 336 27
  416.0922 764 62
//