ACCESSION: MSBNK-BAFG-CSL2311109787
RECORD_TITLE: Diaveridine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0fai-6900000000-661113f1369fede56125
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
  41.041 2.1 58
  43.042 4.4 123
  52.0278 5 140
  53.0202 0.8 22
  53.0305 0.6 16
  53.0443 0.4 11
  54.0432 16.3 457
  55.0316 0.4 11
  55.0489 0.5 14
  65.0444 2.2 61
  67.0355 0.6 16
  67.0491 0.4 11
  68.03 0.7 19
  68.0436 5.7 159
  69.0514 1.5 42
  75.0292 1.6 44
  76.0341 0.4 11
  77.0438 26.5 743
  78.0373 0.6 16
  78.0514 2.5 70
  79.0331 5.2 145
  79.0595 4.6 129
  80.0452 0.5 14
  80.0535 0.6 16
  81.0502 35.6 999
  82.0541 0.9 25
  83.0525 3.4 95
  88.0351 0.6 16
  89.0425 10.1 283
  90.0474 3 84
  91.0571 6 168
  92.051 0.9 25
  93.0484 0.4 11
  94.0443 0.7 19
  95.0525 0.5 14
  96.0586 2.1 58
  97.0692 0.7 19
  101.041 6.6 185
  102.0472 3.6 101
  103.0328 0.7 19
  103.0567 12.8 359
  104.0506 4.1 115
  105.0356 6.2 173
  106.0432 6.3 176
  106.0663 1.3 36
  107.0519 11.2 314
  109.0529 4.2 117
  110.061 4.1 115
  111.0688 0.8 22
  113.0418 2.4 67
  114.0394 2.8 78
  115.0567 3 84
  116.0517 9.6 269
  117.059 4.3 120
  118.0517 3.9 109
  118.0665 3.9 109
  119.0614 0.5 14
  120.0478 0.6 16
  123.0686 9.2 258
  124.0765 1.6 44
  126.0337 0.9 25
  127.0435 1.1 30
  128.0508 15.2 426
  129.045 3.7 103
  130.0442 0.9 25
  130.0662 4.7 131
  131.0527 10.5 294
  132.0473 1.5 42
  132.0642 1.2 33
  133.0306 4.3 120
  133.0589 1.2 33
  133.0789 0.8 22
  134.0579 1.2 33
  135.0468 2.4 67
  135.0659 0.5 14
  140.0489 5.4 151
  141.046 2.4 67
  142.0539 2.5 70
  143.0605 4.6 129
  144.0528 2.1 58
  144.0651 0.6 16
  145.0591 0.6 16
  145.077 3.2 89
  146.0273 0.8 22
  146.0618 2.2 61
  147.0684 2 56
  148.0428 0.5 14
  148.0738 0.6 16
  153.0452 2.9 81
  154.0486 1.2 33
  155.0622 4.1 115
  156.0461 4.3 120
  157.0594 1 28
  158.0614 1.2 33
  158.073 0.6 16
  159.0662 0.8 22
  160.074 1.2 33
  161.0827 1.9 53
  168.0564 1 28
  170.0452 0.4 11
  170.0703 3.9 109
  171.0602 2.6 72
  172.0761 2.5 70
  173.0811 1.7 47
  181.0681 0.4 11
  182.0717 0.5 14
  184.0756 0.8 22
  185.0819 3.4 95
  186.0595 0.5 14
  187.099 2.1 58
  197.0869 0.5 14
  198.062 0.6 16
  199.0735 0.5 14
  213.0786 1.4 39
  243.0876 0.7 19
//