ACCESSION: MSBNK-BAFG-CSL2311109780
RECORD_TITLE: Diaveridine; LC-ESI-QTOF; MS2; 130 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$NAME: Diaveridine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₃H₁₆N₄O₂
CH$EXACT_MASS: 260.1273
CH$SMILES: COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC
CH$IUPAC: InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)
CH$LINK: CAS 5355-16-8
CH$LINK: INCHIKEY LDBTVAXGKYIFHO-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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 4.966 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 261.1346
MS$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$SPLASH: splash10-004i-9100000000-8039de0984bafd61dcff
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  41.0389 1.4 105
  43.0434 5.1 385
  52.0274 5.2 393
  53.0219 0.8 60
  54.0445 4.5 340
  55.0407 0.4 30
  65.046 2.2 166
  67.0381 0.8 60
  68.0334 1.1 83
  74.0205 3.1 234
  75.016 0.5 37
  75.0284 4.6 348
  76.0264 2.2 166
  77.0444 13.2 999
  78.0386 0.8 60
  78.0517 0.6 45
  79.0329 0.9 68
  79.046 0.4 30
  81.0508 1.2 90
  86.0203 0.7 52
  87.0265 1.2 90
  88.0227 1 75
  88.0363 0.6 45
  89.0429 5.8 438
  90.044 1.7 128
  91.0566 1 75
  98.0186 0.5 37
  100.0221 0.8 60
  101.0414 0.5 37
  102.0469 1.1 83
  103.0557 0.6 45
  104.0521 0.5 37
  105.0356 1.4 105
  107.0518 0.4 30
  114.0364 1 75
  115.0521 0.5 37
  116.0525 0.5 37
  117.0519 0.5 37
  129.0447 0.4 30
//