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MassBank Record: MSBNK-BAFG-CSL23111018937

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

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

ACCESSION: MSBNK-BAFG-CSL23111018937
RECORD_TITLE: Norcocaine; 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$NAME: Norcocaine
CH$COMPOUND_CLASS: Metabolite; Pharmaceutical
CH$FORMULA: C16H19NO4
CH$EXACT_MASS: 289.1314
CH$SMILES: COC(=O)C1C2CCC(N2)CC1OC(=O)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3
CH$LINK: CAS 18717-72-1
CH$LINK: INCHIKEY AYDBLCSLKNTEJL-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 6.51 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 290.139
MS$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$SPLASH: splash10-05n0-5900000000-39d7e6db49f55b12c8f3
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  41.0387 0.432 6
  51.0231 0.4531 7
  55.0543 0.4499 7
  59.0132 0.7892 12
  65.0383 1.6021 25
  67.0538 0.8378 13
  68.0499 27.9046 439
  69.0337 0.6297 9
  77.0386 13.8949 218
  79.0533 1.7033 26
  80.0492 4.6962 73
  81.0698 4.2534 67
  82.0648 0.9472 14
  91.0543 16.4774 259
  93.0335 2.6126 41
  93.057 1.7241 27
  93.0685 0.4861 7
  94.0647 2.9408 46
  97.0642 1.1006 17
  105.0334 24.1523 380
  106.0641 0.5991 9
  107.0489 0.7449 11
  108.0807 24.1222 379
  110.0284 0.4048 6
  118.0416 0.6671 10
  118.0632 3.7323 58
  119.0487 4.7087 74
  125.0592 0.6694 10
  136.0757 63.4189 999
  168.1017 12.366 194
//

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