MassBank Record: MSBNK-BAFG-CSL2311107102
ACCESSION: MSBNK-BAFG-CSL2311107102
RECORD_TITLE: Procarbazine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-004r-9000000000-f0994dc932d6a308b729
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
51.0286 2.3 270
65.043 1.2 141
74.0173 1.8 211
74.035 0.4 47
75.0271 4.5 528
76.0334 1.7 199
77.0415 4.7 552
78.0472 0.6 70
79.057 0.4 47
89.0403 8.5 999
89.0915 0.4 47
90.0492 1.7 199
90.0669 0.4 47
91.0553 2 235
104.0497 1.2 141
106.0667 0.4 47
//