ACCESSION: MSBNK-BAFG-CSL2311107101
RECORD_TITLE: Procarbazine; 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$NAME: Procarbazine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₂H₁₉N₃O
CH$EXACT_MASS: 221.1528
CH$SMILES: CC(C)NC(=O)c1ccc(cc1)CNNC
CH$IUPAC: InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16)
CH$LINK: CAS 671-16-9
CH$LINK: INCHIKEY CPTBDICYNRMXFX-UHFFFAOYSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 4.911 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 222.1601
MS$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$SPLASH: splash10-054o-9700000000-82f0fab181af20b5099e
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  44.0205 0.6 44
  65.0441 2.2 161
  75.0263 3.8 279
  76.0323 0.7 51
  77.0408 10.8 793
  77.0665 0.6 44
  78.0492 1.6 117
  79.0567 5.3 389
  80.0593 0.4 29
  89.0405 3.9 286
  90.0479 13.6 999
  90.072 0.8 58
  91.055 13.1 962
  91.0855 0.6 44
  92.0619 2.5 183
  103.0177 5.7 418
  103.0481 0.7 51
  104.0496 3.9 286
  104.0791 0.5 36
  105.0566 6.2 455
  106.0652 13.3 976
  107.0498 0.5 36
  116.0583 0.5 36
  117.0571 0.4 29
  117.0687 0.5 36
  118.0411 6.5 477
  119.0497 0.5 36
  122.0769 0.4 29
  131.0607 0.6 44
  131.0828 0.4 29
  132.0431 1.5 110
  135.0717 0.6 44
  143.0732 0.7 51
  149.0708 3.7 271
//