ACCESSION: MSBNK-BAFG-CSL2311108455
RECORD_TITLE: Dacarbazine; LC-ESI-QTOF; MS2; 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$SPLASH: splash10-00xr-1900000000-6b00888bd14ddb0d0789
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  55.0335 2 18
  56.0562 1.2 11
  65.0174 2.1 19
  67.032 1.9 17
  68.0401 3.5 32
  69.0483 5.9 55
  81.0474 5.6 52
  83.0628 4.9 46
  93.0092 1.1 10
  95.0252 12.6 118
  95.0605 6.1 57
  121.0143 6.3 59
  123.0435 106 999
  138.0412 17.7 166
  166.0727 87.4 823
  183.0996 1.1 10
//