ACCESSION: MSBNK-BAFG-CSL2311109775
RECORD_TITLE: Diaveridine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0089-2910000000-bd68587e99e6f025d3c3
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  41.0378 0.8 11
  43.0406 3.7 52
  52.0281 1.4 20
  54.0434 11.3 161
  65.0449 0.9 12
  68.0423 6.4 91
  69.052 0.8 11
  77.043 9.9 141
  79.0335 3.5 50
  79.0584 4.6 65
  81.05 69.9 999
  82.0577 1 14
  83.0527 4.4 62
  89.0432 2 28
  90.0498 1 14
  91.0588 2.2 31
  94.043 0.8 11
  95.0528 1.8 25
  96.0586 1.8 25
  101.0424 1.2 17
  102.0506 1.4 20
  103.0571 9.5 135
  104.0545 1.3 18
  105.036 1.9 27
  106.0435 11.1 158
  106.0677 1.2 17
  107.052 25.7 367
  108.0591 1.6 22
  109.0535 4.3 61
  110.0614 16.3 232
  111.0693 3.8 54
  115.0553 1.6 22
  116.0523 4.6 65
  117.0601 1.3 18
  118.0657 4.2 60
  119.0583 0.9 12
  123.0686 68.6 980
  124.0762 4 57
  128.0514 11.2 160
  129.0515 1.4 20
  130.0663 11.5 164
  131.0517 18.3 261
  132.0467 1.9 27
  132.0609 1.3 18
  133.03 2.9 41
  133.0541 0.7 10
  133.0688 1.2 17
  133.0809 1.2 17
  134.0617 1.5 21
  135.0446 8.2 117
  135.0684 0.9 12
  140.0514 6.7 95
  141.0456 1.3 18
  142.0616 1.5 21
  143.0608 3.5 50
  144.0476 3.5 50
  145.077 10.1 144
  146.0621 3.7 52
  146.0811 0.9 12
  147.0686 1.8 25
  148.0397 1.7 24
  148.0748 3.6 51
  150.0572 0.9 12
  151.0752 2.7 38
  153.0427 1.9 27
  155.0617 6.4 91
  156.0456 10.2 145
  156.0692 0.8 11
  157.0289 0.8 11
  157.0552 0.8 11
  157.0682 0.9 12
  157.0832 0.8 11
  158.0612 12.5 178
  159.0488 2.7 38
  159.0664 1.7 24
  160.0739 2.2 31
  161.0838 4.3 61
  168.0562 1.7 24
  170.072 9.6 137
  171.0652 5.9 84
  172.0802 9.7 138
  173.0751 9.5 135
  174.0583 1.1 15
  174.0858 1.7 24
  175.0982 4 57
  176.0722 2 28
  181.0595 1 14
  182.072 4.6 65
  183.0558 4.5 64
  184.0403 1.7 24
  184.0727 1.1 15
  185.0808 5.2 74
  186.061 2.3 32
  186.0884 2.4 34
  187.0979 22.8 325
  197.0784 1.4 20
  198.0678 5.7 81
  199.0697 2 28
  199.0926 3 42
  200.078 6.5 92
  201.0698 2 28
  201.1102 0.8 11
  203.093 5 71
  213.0739 1.5 21
  214.0877 2.4 34
  215.092 10 142
  217.1077 3.6 51
  226.0593 1.1 15
  229.1087 0.8 11
  243.0863 11.4 162
  245.1046 26.7 381
//