ACCESSION: MSBNK-BAFG-CSL2311109782
RECORD_TITLE: Diaveridine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0fb9-9200000000-6bbb17ae6a3410ac8b5c
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  41.0414 1 67
  42.0442 0.4 26
  43.0435 4.3 288
  52.0283 4.8 321
  53.0225 0.7 46
  53.0355 0.4 26
  54.0437 5.5 368
  55.0344 0.5 33
  55.0477 0.6 40
  64.0385 0.4 26
  65.0451 2.2 147
  67.0339 0.5 33
  67.0434 0.6 40
  68.0422 0.8 53
  74.0216 2.7 181
  75.0286 4.5 301
  76.0243 1.3 87
  76.036 0.6 40
  77.0443 14.9 999
  78.0395 1.1 73
  78.0517 0.6 40
  79.0359 0.9 60
  79.0594 0.4 26
  80.0523 0.6 40
  81.049 2.5 167
  83.0574 0.6 40
  87.0269 0.7 46
  88.0217 0.8 53
  88.038 0.5 33
  89.0438 7 469
  90.0396 0.8 53
  90.0503 0.9 60
  91.0576 1.7 113
  92.0509 0.4 26
  99.0279 0.5 33
  100.0233 1 67
  101.0435 1.7 113
  102.0461 1.8 120
  103.0551 0.9 60
  104.052 1.1 73
  105.0408 2.6 174
  107.0518 0.7 46
  109.0581 0.4 26
  113.0393 0.7 46
  114.0369 1.7 113
  115.0422 0.9 60
  116.0505 1.2 80
  117.0615 1 67
  118.0657 0.6 40
  127.0465 0.6 40
  128.0499 0.7 46
  129.05 0.8 53
  130.0422 0.6 40
  130.065 0.4 26
  140.0462 0.5 33
  142.0563 0.7 46
//