ACCESSION: MSBNK-BAFG-CSL2311107100
RECORD_TITLE: Procarbazine; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 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$SPLASH: splash10-002e-1900000000-3a520dc8e25f0a62d4d2
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  58.0692 0.8 19
  77.0419 1.7 41
  79.0575 2.9 70
  89.0414 0.4 9
  90.0474 3 72
  90.0746 0.5 12
  91.0557 12.5 303
  92.063 1.6 38
  93.0721 1.7 41
  103.0194 1 24
  104.0496 1.4 33
  105.0343 0.6 14
  105.0605 3.7 89
  106.0654 18.7 453
  109.1045 0.5 12
  117.0651 0.6 14
  118.0411 19 460
  119.0483 2.2 53
  119.0796 0.6 14
  120.0867 0.7 16
  122.0642 0.5 12
  122.0984 0.6 14
  131.0827 0.7 16
  132.0438 7.7 186
  133.0505 0.7 16
  134.0593 3.7 89
  135.0677 11.6 281
  136.0754 1.3 31
  143.0728 0.8 19
  148.1122 6.7 162
  149.071 41.2 999
  158.0968 1.7 41
  159.0825 0.8 19
  161.082 0.7 16
  161.1064 1.2 29
  176.1058 7.5 181
  176.1522 0.8 19
  177.1144 20.7 501
  178.1231 0.7 16
  189.1033 2.5 60
  191.1178 34.8 843
//