ACCESSION: MSBNK-BAFG-CSL2311094057
RECORD_TITLE: Benzoylecgonine; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-014i-0910000000-1b8d8abbc28e7467b9ec
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  77.041 9.6 24
  82.0676 26.9 68
  91.0554 7.6 19
  93.0717 7.4 18
  100.0763 4.9 12
  105.0344 82 207
  119.0492 17.4 44
  122.0959 9.5 24
  124.1127 11.7 29
  150.0911 31.9 80
  168.1022 394.5 999
  272.1273 14 35
  290.1383 90.2 228
//