ACCESSION: MSBNK-BAFG-CSL2311107107
RECORD_TITLE: Procarbazine; LC-ESI-QTOF; MS2; 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$SPLASH: splash10-002f-0900000000-7221559a04774f9d38ae
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  91.0552 5.3 46
  105.0699 1.2 10
  106.0662 5.4 47
  118.0414 4.5 39
  119.0488 1.7 15
  132.0436 5.1 45
  134.0591 1.6 14
  135.0673 3.8 33
  136.0798 1.7 15
  148.1129 5.2 46
  149.0699 19.3 171
  176.1067 44.4 393
  176.1514 2 17
  177.1137 42.4 375
  178.1228 4.4 39
  191.1175 112.7 999
  194.1606 2.5 22
  222.1592 27 239
//