ACCESSION: MSBNK-BAFG-CSL2311109784
RECORD_TITLE: Diaveridine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0fb9-9300000000-b1f7b36d52428a074411
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  41.0358 1.3 51
  43.0419 6.5 258
  52.0279 6.2 246
  53.0219 0.9 35
  53.0316 0.6 23
  54.044 9.5 378
  55.037 0.5 19
  64.0345 0.5 19
  65.046 3.4 135
  66.0305 0.5 19
  67.0492 0.7 27
  68.0418 2 79
  69.0494 1 39
  74.0209 1.9 75
  75.0277 5.6 222
  76.0339 2 79
  77.0163 0.5 19
  77.0444 25.1 999
  78.0439 2.3 91
  79.0335 2.8 111
  79.0569 1.8 71
  80.0523 0.7 27
  81.0493 5.4 214
  82.0482 0.5 19
  83.0503 0.6 23
  87.0275 1 39
  88.0266 1.7 67
  89.0424 11 437
  90.041 2.7 107
  91.0554 3.5 139
  92.0489 0.6 23
  93.0507 0.4 15
  96.0612 1.3 51
  99.0258 0.5 19
  101.0427 3.3 131
  102.0454 3.5 139
  103.0398 0.7 27
  103.0573 2.2 87
  104.0518 2.1 83
  105.0388 2.7 107
  106.0454 0.6 23
  107.0502 1.7 67
  109.0528 1 39
  113.0268 0.4 15
  113.0405 0.8 31
  114.0373 2.4 95
  115.0457 1.5 59
  116.0513 3.3 131
  117.0597 2.1 83
  118.0359 0.4 15
  118.052 0.8 31
  119.0541 0.4 15
  120.0498 0.6 23
  123.067 0.8 31
  127.041 0.9 35
  128.0498 1.3 51
  129.0485 1.4 55
  130.0456 0.8 31
  130.0688 0.9 35
  131.0636 0.8 31
  140.0459 0.5 19
  141.0436 0.5 19
  142.0518 1.4 55
  143.0626 0.4 15
  147.0678 0.5 19
  168.0573 0.5 19
//