ACCESSION: MSBNK-BAFG-CSL2311108454
RECORD_TITLE: Dacarbazine; 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$NAME: Dacarbazine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 4.473 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$SPLASH: splash10-01b9-9300000000-f141ce7f2cb4aae14919
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  40.0293 0.8 43
  53.0189 4 219
  55.0348 1.6 87
  65.0174 18.2 999
  67.0086 0.6 32
  67.0319 3.3 181
  67.0566 0.6 32
  68.0178 2.3 126
  68.0403 11.5 631
  79.0324 0.9 49
  80.039 2.1 115
  81.0463 1 54
  83.0619 0.7 38
  93.0095 1.8 98
  94.0405 1 54
  95.0237 4.2 230
  95.0462 0.6 32
  95.0601 1.4 76
  96.0322 0.9 49
  121.0133 2.2 120
  123.0423 17.9 982
  166.0723 0.7 38
//