ACCESSION: MSBNK-BAFG-CSL2311107109
RECORD_TITLE: Procarbazine; 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$NAME: Procarbazine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-0aov-4900000000-e297746272ae20dfb7c7
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  58.0686 0.5 21
  65.0433 1.1 47
  75.0255 1.6 68
  77.0406 8.2 353
  78.0472 1.1 47
  79.0561 6.8 292
  89.0391 1.7 73
  90.0472 13.5 581
  91.0553 15.8 680
  92.0624 3.8 163
  93.0708 1.3 55
  103.0174 4.4 189
  103.0309 0.7 30
  104.0497 3.7 159
  105.0575 7.4 318
  105.0752 0.6 25
  106.0654 23.2 999
  107.049 0.5 21
  109.1002 0.4 17
  117.058 0.6 25
  117.071 0.7 30
  118.0411 19.7 848
  119.0496 1.3 55
  119.0831 0.6 25
  120.0847 0.6 25
  122.0664 0.9 38
  131.0595 0.8 34
  131.0829 0.7 30
  132.0446 5.7 245
  133.0517 0.4 17
  134.0582 1.7 73
  135.067 6.8 292
  148.1122 1.8 77
  149.0707 19.5 839
  158.0954 0.7 30
  159.0802 0.4 17
  161.1122 0.5 21
  176.1049 0.5 21
  177.1162 1.8 77
  189.1029 0.6 25
  191.1174 2.7 116
//