MassBank Record: MSBNK-BAFG-CSL2311108457
ACCESSION: MSBNK-BAFG-CSL2311108457
RECORD_TITLE: Dacarbazine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-014i-9000000000-0faa0b207eb4671e7188
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
38.0134 1.2 116
53.0191 5.3 514
53.0412 0.5 48
55.0341 0.7 67
65.0179 10.3 999
65.0458 0.8 77
67.0086 3 290
67.0205 0.6 58
67.0319 2.1 203
68.0193 1.5 145
68.0399 1.9 184
68.0535 0.4 38
79.0312 0.8 77
80.0385 0.5 48
95.0302 0.6 58
//