ACCESSION: MSBNK-BAFG-CSL2311109788
RECORD_TITLE: Diaveridine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0fb9-9500000000-75c5f803ccb992c100f5
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  41.0398 2.2 80
  43.0423 5 183
  52.0278 4.4 161
  53.0223 0.6 22
  53.0308 0.5 18
  53.0447 0.8 29
  54.0438 10 367
  55.0462 0.5 18
  55.0572 0.4 14
  64.0343 1.2 44
  65.0463 3.7 135
  67.0349 0.6 22
  67.0455 0.4 14
  68.0302 0.5 18
  68.0422 2.3 84
  69.0531 0.6 22
  74.0204 0.8 29
  75.0287 5 183
  76.0349 0.9 33
  77.0256 0.4 14
  77.0441 27.2 999
  78.0372 0.6 22
  78.0485 2.1 77
  79.0332 3.5 128
  79.0594 2.4 88
  80.0435 0.7 25
  80.0548 0.5 18
  81.0493 8.6 315
  83.0529 1.2 44
  86.0181 0.5 18
  87.0274 1 36
  88.0286 0.7 25
  89.0428 11.2 411
  90.0449 2.3 84
  91.0579 4.8 176
  92.049 0.8 29
  93.0655 0.6 22
  94.0441 0.4 14
  96.0624 1.6 58
  99.0255 0.5 18
  100.0207 0.5 18
  101.0409 4.8 176
  102.0453 4.2 154
  103.0313 0.8 29
  103.0556 4.2 154
  104.053 2.9 106
  105.0393 3.2 117
  106.0434 0.8 29
  106.0633 0.7 25
  107.053 3.5 128
  109.0552 1.1 40
  113.0417 2.2 80
  114.0362 2.4 88
  115.0478 1.5 55
  116.0511 5.1 187
  117.0578 2.9 106
  118.0346 0.5 18
  118.0624 1.9 69
  119.0626 0.4 14
  123.068 1.3 47
  124.0764 0.5 18
  126.0362 0.8 29
  127.0435 1.5 55
  128.0515 3.3 121
  129.0476 1.8 66
  130.0427 0.8 29
  130.065 1.5 55
  131.0476 0.8 29
  131.0574 1 36
  132.0517 0.5 18
  133.031 1.2 44
  140.051 1.9 69
  141.0476 0.8 29
  142.0535 1.5 55
  143.0637 0.8 29
  144.0555 0.8 29
  146.0608 0.7 25
  147.0701 0.4 14
  153.045 0.9 33
  155.0637 0.7 25
  170.0708 0.6 22
  171.0616 0.6 22
  185.0842 0.8 29
//