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MassBank Record: MSBNK-BAFG-CSL2311094053

Benzoylecgonine; LC-ESI-QTOF; MS2; 40 V

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

ACCESSION: MSBNK-BAFG-CSL2311094053
RECORD_TITLE: Benzoylecgonine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-066r-4910000000-7857d8a3365db6afc6a8
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  65.0434 1.4 17
  67.0586 1.8 23
  68.0531 3.1 39
  77.0423 28.8 369
  79.0575 1.2 15
  81.0728 1 12
  82.0683 25.4 326
  83.0509 1.2 15
  83.0751 6 77
  83.0925 1 12
  84.0833 1 12
  91.0563 17.3 222
  93.0704 5.8 74
  94.0667 2.8 35
  96.0819 2.8 35
  100.0766 3.7 47
  105.0347 63.1 810
  107.0737 0.9 11
  108.081 4.4 56
  109.066 0.8 10
  111.0457 1 12
  117.0589 1 12
  119.0494 13.3 170
  122.0967 7.1 91
  124.1125 4.7 60
  132.0814 2.1 26
  135.069 2.3 29
  137.0604 1.3 16
  140.0705 1.3 16
  150.0917 12.1 155
  168.1027 77.8 999
  168.1328 0.9 11
  272.1268 4.7 60
  290.1389 25.3 324
//

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