ACCESSION: MSBNK-BAFG-CSL2311108452
RECORD_TITLE: Dacarbazine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-014i-9000000000-a4e38ef9402f6363bb8e
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  38.0113 0.8 33
  40.0272 1 42
  42.043 0.4 16
  53.0186 5 211
  53.0287 2.9 122
  55.0354 1.8 76
  65.0181 23.6 999
  66.0012 0.5 21
  67.0109 1.3 55
  67.0328 3.6 152
  68.0155 1.4 59
  68.0414 12.3 520
  79.0321 1.3 55
  80.0398 1.8 76
  83.0617 0.5 21
  94.0413 0.5 21
  95.025 2 84
  123.0423 2 84
//