ACCESSION: MSBNK-BAFG-CSL2311094062
RECORD_TITLE: Benzoylecgonine; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Benzoylecgonine
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite; Transformation_product
CH$FORMULA: C₁₆H₁₉NO₄
CH$EXACT_MASS: 289.1314
CH$SMILES: CN1C2CCC1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(O)=O
CH$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: INCHIKEY GVGYEFKIHJTNQZ-CLRIEMFWSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.641 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 290.1387
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0a6r-9700000000-f3736d54c3f37314ec6b
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  56.0554 0.9 11
  57.0628 1.4 17
  65.0423 3.4 43
  67.0451 0.9 11
  67.0591 5.7 72
  68.0536 6.5 82
  70.0702 1.3 16
  77.0423 57.8 736
  79.0569 1.4 17
  80.0526 1.3 16
  81.0718 2.7 34
  82.0681 30.5 388
  83.052 2.6 33
  83.0749 8.6 109
  84.0828 1.3 16
  91.0563 26.3 335
  93.0353 1.9 24
  93.0709 6.3 80
  94.0665 5.9 75
  96.0822 3.3 42
  100.0759 3.9 49
  105.0349 78.4 999
  106.0666 1.1 14
  107.073 1.8 22
  108.0807 3.8 48
  109.0668 1.4 17
  117.0568 1.4 17
  119.0494 11.7 149
  122.096 6.8 86
  124.1126 3.2 40
  132.0815 1.7 21
  135.0686 3.8 48
  140.0704 1.8 22
  150.0911 5 63
  168.1023 13.9 177
//