ACCESSION: MSBNK-BAFG-CSL2311109785
RECORD_TITLE: Diaveridine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-006t-2960000000-732c87c1c6939942af25
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  43.0431 1.7 10
  54.0425 4.8 29
  68.0436 2.5 15
  77.0437 3.9 24
  79.0351 2 12
  79.0603 1.7 10
  81.0501 62 386
  83.052 1.6 9
  103.0577 3.2 19
  106.0424 7.2 44
  107.052 24.1 150
  109.0533 1.8 11
  110.0616 21.3 132
  111.0687 6.5 40
  116.0541 1.8 11
  123.0686 122.2 762
  124.0755 2.6 16
  128.0506 4.4 27
  130.0668 5.2 32
  131.0521 8 49
  135.0455 10.7 66
  140.051 3 18
  145.0779 3.4 21
  146.0601 2.1 13
  148.0751 2.4 14
  151.0771 3.6 22
  155.0618 3 18
  156.0464 4.2 26
  158.0604 12 74
  159.0658 2.3 14
  161.0818 4 24
  170.0701 4.8 29
  171.0708 3.4 21
  172.0827 9.2 57
  173.0748 10.8 67
  175.0946 4.2 26
  182.0708 4.4 27
  183.056 4.5 28
  184.0426 1.6 9
  185.0823 3.8 23
  186.0574 2.8 17
  187.0973 28.6 178
  188.1042 3 18
  198.0683 2.7 16
  199.0753 2.2 13
  199.0991 3.2 19
  200.082 10.2 63
  200.1069 2 12
  201.066 1.7 10
  203.0926 12.3 76
  215.092 19.5 121
  216.1007 5.3 33
  217.1089 21.2 132
  226.0616 2.1 13
  228.0751 2.8 17
  229.1086 3 18
  243.0882 27.7 172
  245.1026 160.1 999
//