ACCESSION: MSBNK-BAFG-CSL2311109786
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$SPLASH: splash10-006t-1690000000-004c4be7db2732707b8f
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  54.0427 3.4 15
  77.0438 3.4 15
  81.0501 44.1 199
  103.0575 3.2 14
  106.0427 6.5 29
  107.0516 16.3 73
  110.0615 15.4 69
  111.0691 5.1 23
  123.0685 128.6 580
  124.0764 3 13
  128.0503 3.3 14
  130.066 4.9 22
  131.0504 6.4 28
  135.0447 8.6 38
  140.0516 2.9 13
  145.0758 3.3 14
  151.0748 4.2 18
  155.0612 2.5 11
  156.0435 3.3 14
  158.0616 10.9 49
  161.0806 2.8 12
  170.0693 3.6 16
  171.0699 3.8 17
  172.0845 6.5 29
  173.0743 8.6 38
  175.0921 2.7 12
  182.0724 3.1 13
  183.0563 2.6 11
  185.0831 3.5 15
  187.0969 19.9 89
  188.1054 3.4 15
  198.0659 2.5 11
  199.0793 2.2 9
  199.0975 2.6 11
  200.0836 6.6 29
  200.1075 3.7 16
  203.0933 10.8 48
  215.093 13.7 61
  216.1009 12.4 55
  217.1085 41.1 185
  228.0789 2.6 11
  229.1072 3.8 17
  243.0874 21.6 97
  245.1028 221.3 999
  246.1098 21.8 98
  261.136 53.9 243
//