MassBank Record: MSBNK-BAFG-CSL2311108456
ACCESSION: MSBNK-BAFG-CSL2311108456
RECORD_TITLE: Dacarbazine; 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$NAME: Dacarbazine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C6H10N6O
CH$EXACT_MASS: 182.0916
CH$SMILES: CN(C)NN=C1C(=NC=N1)C(=O)N
CH$IUPAC: InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13)
CH$LINK: CAS
4342-03-4
CH$LINK: INCHIKEY
OMJKFYKNWZZKTK-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 4.473 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 183.0989
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: splash10-00di-7900000000-b7f7145fe02f91160855
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
53.0187 1.8 20
55.0332 2.9 32
56.0573 1.2 13
65.0182 18.4 206
67.0316 3.5 39
68.0156 1.8 20
68.0405 17.2 192
69.0482 2.5 28
80.038 3.5 39
81.0463 3.3 37
83.0618 4 44
93.0093 5.3 59
94.0406 1.6 17
95.0252 10.7 119
95.0442 2.4 26
95.0604 5.1 57
96.0325 2.8 31
121.0136 8.4 94
123.043 89.1 999
138.0405 1.8 20
166.0726 2.7 30
//