ACCESSION: MSBNK-BAFG-CSL2311109781
RECORD_TITLE: Diaveridine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0fc0-9800000000-c2b4b3b7735dbe417c4e
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  41.037 2.9 110
  42.0488 0.4 15
  43.0439 4 152
  52.0276 5.1 194
  53.0246 0.9 34
  54.0429 12.7 484
  55.0261 0.5 19
  55.0485 0.9 34
  66.0311 0.4 15
  67.0343 0.9 34
  68.0284 0.5 19
  68.0424 2.6 99
  69.0487 0.5 19
  69.0557 0.5 19
  74.0216 0.4 15
  75.0275 3.5 133
  77.044 26.2 999
  78.0459 1.9 72
  79.0333 4.1 156
  79.0582 3.5 133
  80.049 1 38
  81.0494 18.6 709
  82.0564 0.6 22
  83.0518 1.9 72
  88.0323 0.7 26
  89.0419 12.1 461
  90.0395 1.8 68
  90.0542 0.6 22
  91.0577 5.2 198
  92.0542 0.6 22
  94.0483 0.8 30
  95.0527 0.5 19
  96.0579 1.4 53
  101.0412 6.3 240
  102.0369 1.6 61
  102.0494 2.2 83
  103.0331 0.5 19
  103.0564 7.3 278
  104.0531 3.5 133
  105.0363 5.1 194
  106.042 2.9 110
  107.0509 6.5 247
  109.053 2.6 99
  110.0609 1.3 49
  113.0423 1.6 61
  114.0362 2.5 95
  115.0522 2.5 95
  116.0505 5.8 221
  117.0563 3.7 141
  118.0441 0.9 34
  118.0646 3.1 118
  119.0556 0.6 22
  120.0543 0.9 34
  123.0674 2.1 80
  124.076 0.7 26
  126.0358 1.1 41
  127.0396 1.1 41
  127.0501 0.6 22
  128.0496 7.2 274
  129.048 2 76
  129.0633 0.7 26
  130.0428 0.6 22
  130.0637 3 114
  131.0513 4.2 160
  133.0305 2.3 87
  133.0495 0.4 15
  133.0638 0.6 22
  134.0684 0.6 22
  135.0475 0.6 22
  135.0686 0.4 15
  140.0481 2.9 110
  141.0451 0.9 34
  142.0545 1.4 53
  143.0612 1.9 72
  144.0551 2.3 87
  145.0771 0.9 34
  146.0623 1.6 61
  147.066 1.2 45
  153.0451 1.4 53
  154.0383 0.6 22
  154.0499 0.6 22
  155.0561 1.6 61
  156.0461 1.1 41
  156.061 0.4 15
  157.0592 0.5 19
  158.0734 0.8 30
  159.0698 1.1 41
  160.0747 0.4 15
  161.0835 0.7 26
  168.056 0.6 22
  170.0712 1.2 45
  171.058 0.8 30
  172.0748 0.9 34
  173.0819 1.1 41
  185.0801 1.5 57
  213.0768 0.6 22
//