ACCESSION: MSBNK-BAFG-CSL23111017579
RECORD_TITLE: Cocaine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-001i-5900000000-40cb439aa89172f78d39
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  44.0494 1 33
  59.0119 0.6 20
  65.0389 0.9 30
  67.0416 0.4 13
  68.0494 1.1 37
  70.0645 0.9 30
  77.0384 5.1 171
  79.0544 1.1 37
  80.0488 0.4 13
  82.0651 24 807
  83.0727 2.6 87
  91.0538 5.7 191
  93.0337 2.8 94
  93.0692 1.5 50
  94.0641 1.4 47
  96.0799 1.3 43
  97.0636 1.1 37
  105.0333 18.6 625
  108.0804 5.8 195
  118.0404 1.4 47
  119.049 7.5 252
  122.0958 4.7 158
  125.0587 0.8 26
  132.0817 0.9 30
  135.0678 0.7 23
  150.0909 8.8 296
  154.0852 1.3 43
  182.1178 29.7 999
//