ACCESSION: MSBNK-Athens_Univ-AU215108
RECORD_TITLE: Acemetacin; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, 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: 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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.766 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 586.2951
MS$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$SPLASH: splash10-003i-0910000000-90af5edca422dcbe2f61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  131.0706 C3H14ClNO2+ 4 131.0708 -1.38
  133.0864 C3H16ClNO2+ 4 133.0864 0.12
  134.0908 ClH19O5+ 2 134.0916 -5.63
  138.9953 C7H4ClO+ 1 138.9945 5.69
  140.9923 C7H4[37]ClO+ 1 140.9921 1.11
  152.1443 C10H18N+ 1 152.1434 6.26
  161.1171 C8H17O3+ 2 161.1172 -0.8
  174.0924 C11H12NO+ 3 174.0913 6.3
  175.0964 C8H15O4+ 3 175.0965 -0.54
  177.1129 C8H17O4+ 2 177.1121 4.58
  178.1163 C8H18O4+ 2 178.12 -20.76
  205.1083 C9H17O5+ 2 205.1071 5.98
  221.0152 C15H6Cl+ 2 221.0153 -0.17
  221.1425 C13H19NO2+ 1 221.141 6.62
  249.1335 C14H19NO3+ 2 249.1359 -9.77
  312.0808 C18H15ClNO2+ 4 312.0786 7.25
  416.0911 C21H19ClNO6+ 1 416.0895 3.83
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  131.0706 412 96
  133.0864 2172 508
  134.0908 328 76
  138.9953 4268 999
  140.9923 1276 298
  152.1443 1544 361
  161.1171 556 130
  174.0924 580 135
  175.0964 344 80
  177.1129 2620 613
  178.1163 540 126
  205.1083 1184 277
  221.0152 372 87
  221.1425 428 100
  249.1335 384 89
  312.0808 420 98
  416.0911 384 89
//