ACCESSION: MSBNK-BAFG-CSL2311094061
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$SPLASH: splash10-066r-4900000000-46889763f04b77233cfd
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  67.0579 3.4 35
  68.0529 3 31
  70.0682 1 10
  77.0418 29.3 304
  79.0561 1.2 12
  81.0718 1.6 16
  82.0677 34.7 360
  83.052 1.6 16
  83.0747 10.6 110
  84.0825 1.6 16
  91.0558 20.4 211
  93.0343 1.7 17
  93.0706 8.8 91
  94.0651 5.4 56
  96.0811 4.3 44
  100.0758 6.3 65
  105.0345 96.2 999
  107.0735 1.2 12
  108.0802 5.3 55
  109.0658 1.1 11
  111.0462 1.1 11
  117.0573 1.3 13
  119.0485 21.6 224
  122.0961 13.1 136
  124.1109 7.9 82
  132.0805 3 31
  135.0666 3.6 37
  137.0598 1.5 15
  140.0698 2.2 22
  150.0911 17.4 180
  168.1011 91.2 947
  272.1267 1.7 17
  290.1361 2.2 22
//