ACCESSION: MSBNK-Athens_Univ-AU159003
RECORD_TITLE: Benzoylecgonine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1590

CH$NAME: Benzoylecgonine
CH$NAME: (3S,4R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₉NO₄
CH$EXACT_MASS: 289.1314081
CH$SMILES: CN1C2CCC1[C@H]([C@H](C2)OC(=O)C1=CC=CC=C1)C(O)=O
CH$IUPAC: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14+/m0/s1
CH$LINK: CAS 519-09-5
CH$LINK: KEGG C10847
CH$LINK: PUBCHEM CID:442997
CH$LINK: INCHIKEY GVGYEFKIHJTNQZ-CLRIEMFWSA-N
CH$LINK: CHEMSPIDER 391300

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 4.5 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$FOCUSED_ION: BASE_PEAK 290.1387
MS$FOCUSED_ION: PRECURSOR_M/Z 290.1387
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-014i-0900000000-19ca126fdb2a5ff16f51
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0484 C8H7O+ 1 119.0491 -5.9
  122.0957 C8H12N+ 1 122.0964 -6.2
  124.1113 C8H14N+ 1 124.1121 -6.5
  132.0799 C9H10N+ 2 132.0808 -6.98
  135.0669 C8H9NO+ 2 135.0679 -7.48
  140.0695 C7H10NO2+ 1 140.0706 -8.2
  150.0904 C9H12NO+ 2 150.0913 -6.34
  151.0937 C8[13]CH12NO+ 1 151.0952 -10.24
  168.101 C9H14NO2+ 1 168.1019 -5.09
  272.1277 C16H18NO3+ 1 272.1281 -1.6
  290.1383 C16H20NO4+ 1 290.1387 -1.33
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  119.0484 27560 24
  122.0957 25236 22
  124.1113 22796 20
  132.0799 7992 6
  135.0669 8204 7
  140.0695 9412 8
  150.0904 104880 91
  151.0937 8652 7
  168.101 1144700 999
  272.1277 26592 23
  290.1383 50040 43
//