ACCESSION: MSBNK-BAFG-CSL23111017583
RECORD_TITLE: Cocaine; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.10
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$NAME: Cocaine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₇H₂₁NO₄
CH$EXACT_MASS: 303.1471
CH$SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC
CH$IUPAC: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3
CH$LINK: CAS 50-36-2
CH$LINK: INCHIKEY ZPUCINDJVBIVPJ-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$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 6.407 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 304.1543
MS$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$SPLASH: splash10-053r-9500000000-f3cc3637d93f3f11e71c
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  42.0336 0.6 31
  44.0491 0.9 47
  57.0578 0.6 31
  59.013 0.9 47
  65.0382 2.4 126
  67.0415 0.6 31
  68.0494 2 105
  70.0647 0.9 47
  77.0383 10.1 531
  79.0539 1.2 63
  80.0494 0.5 26
  81.0702 0.6 31
  82.0651 19 999
  83.0729 3.4 178
  91.0538 6.8 357
  93.0329 2.3 120
  93.0683 1.2 63
  94.0649 3 157
  96.0803 1.1 57
  97.064 1.5 78
  105.0334 16.2 851
  105.0692 0.4 21
  107.0733 0.8 42
  108.0805 3.3 173
  118.0406 1 52
  119.0486 3.8 199
  122.0961 3.2 168
  135.0678 0.9 47
  150.0903 2.1 110
  154.0851 1.1 57
  182.1169 3.5 184
//