ACCESSION: MSBNK-BAFG-CSL2311109776
RECORD_TITLE: Diaveridine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-001i-3900000000-97c253b2aa8fac6d8945
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
  41.0398 1 15
  43.0385 2.7 43
  52.0273 2.5 39
  53.0208 0.7 11
  54.0437 12.1 192
  55.0522 0.9 14
  68.0429 7 111
  69.0497 0.8 12
  75.0294 1 15
  77.0441 20.5 326
  78.0533 1.4 22
  79.0341 3.4 54
  79.0597 5.7 90
  80.0473 1 15
  81.0501 62.7 999
  82.0552 1.1 17
  83.0527 4.7 74
  89.0421 6.4 101
  90.0503 1.7 27
  91.0443 0.8 12
  91.0584 4.6 73
  92.0503 0.8 12
  93.0511 0.9 14
  94.0436 0.7 11
  95.0522 2 31
  96.0596 2.2 35
  97.069 0.9 14
  101.0419 4.5 71
  102.0483 2.1 33
  103.057 14.9 237
  104.053 3.7 58
  105.0372 6 95
  106.0427 9.5 151
  106.0674 1.5 23
  107.0521 19.5 310
  108.0603 1.2 19
  109.0529 6 95
  110.0607 9.4 149
  111.0692 1.5 23
  113.04 1.8 28
  114.0379 1.7 27
  115.0554 2.6 41
  116.0513 9.6 152
  117.0555 3.5 55
  118.0381 0.7 11
  118.0655 5.1 81
  119.0502 0.7 11
  119.0647 1 15
  120.0505 1.2 19
  123.0685 28.8 458
  124.0763 3.4 54
  126.04 0.6 9
  127.0427 0.9 14
  128.0512 16.9 269
  129.0471 2.3 36
  129.0656 0.7 11
  130.0476 0.7 11
  130.0673 9.8 156
  131.0521 19.2 305
  132.0473 2.4 38
  133.0287 5.6 89
  133.0527 1.2 19
  133.0747 2.3 36
  134.0627 1.2 19
  135.0457 6.2 98
  140.0511 8 127
  141.0489 1.8 28
  142.0544 2.3 36
  143.06 5.1 81
  144.0506 4.4 70
  145.0766 7.5 119
  146.025 1 15
  146.0613 4.4 70
  147.0686 1.8 28
  148.0421 0.8 12
  148.0754 2 31
  150.0538 0.9 14
  151.0753 1 15
  153.0468 3.1 49
  154.0486 0.9 14
  155.0609 6.4 101
  156.0459 9.2 146
  157.0308 0.9 14
  157.0543 1.6 25
  158.0649 5.4 86
  159.0468 1.2 19
  159.0689 2.2 35
  160.0757 1.6 25
  161.0828 4 63
  168.0545 1.7 27
  170.0718 8.1 129
  171.0554 4.5 71
  172.0775 6.8 108
  173.0755 4.9 78
  174.0587 0.7 11
  175.0939 1.4 22
  176.0688 1 15
  182.0708 2.2 35
  183.0543 2.1 33
  184.0391 0.8 12
  184.0713 0.8 12
  185.0801 5 79
  186.0716 0.9 14
  186.091 1.2 19
  187.098 9.1 144
  197.0778 0.6 9
  198.0636 1.4 22
  199.0789 1.4 22
  199.1015 1.1 17
  200.0794 1 15
  201.0605 0.7 11
  203.0953 0.9 14
  213.0765 1.7 27
  214.0858 1.3 20
  215.0922 2.9 46
  243.0885 2.3 36
  245.1008 2.2 35
//