ACCESSION: MSBNK-BAFG-CSL2311109773
RECORD_TITLE: Diaveridine; 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$NAME: Diaveridine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 4.966 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$SPLASH: splash10-0002-0490000000-8c70e7ead2599938aa39
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  81.05 37.4 134
  106.0433 3.4 12
  107.0511 10.4 37
  110.0616 13.9 49
  111.0686 4.9 17
  123.0682 116.5 418
  135.0446 7.6 27
  151.0753 6.2 22
  158.0612 5.7 20
  171.0666 3.6 12
  172.0866 3.6 12
  173.0773 5.4 19
  187.0973 15.4 55
  188.1035 8.5 30
  200.0846 8.6 30
  200.1068 4.6 16
  203.0909 12.8 45
  215.091 11.9 42
  216.0995 23.9 85
  217.1075 59.4 213
  228.0762 4.4 15
  229.108 6.5 23
  243.0854 20.7 74
  245.1017 278.2 999
  246.1121 10.9 39
  261.132 15 53
//