MassBank Record: AU215101

Home Search Record Index

Acemetacin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AU215101
RECORD_TITLE: Acemetacin; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 9.854 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$FOCUSED_ION: BASE_PEAK 150.1131
MS$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$SPLASH: splash10-014i-0210900000-e952722b47bc6f5bce93
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  138.995 C7H4ClO+ 1 138.9945 3.33
  140.9928 C3H6ClO4+ 1 140.9949 -14.88
  174.0922 C11H12NO+ 3 174.0913 4.94
  260.0936 C14H14NO4+ 3 260.0917 7.15
  312.081 C18H15ClNO2+ 4 312.0786 7.65
  314.08 C14H17ClNO5+ 4 314.079 3.37
  416.093 C21H19ClNO6+ 1 416.0895 8.25
  417.0956 C20[13]CH19ClNO6+ 1 417.0934 5.18
  418.0894 C21H19[37]ClNO6+ 1 418.0871 5.36
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  138.995 1748 260
  140.9928 420 62
  174.0922 436 64
  260.0936 1468 218
  312.081 544 80
  314.08 328 48
  416.093 6712 999
  417.0956 2324 345
  418.0894 2592 385
//