ACCESSION: MSBNK-Eawag-EQ364502
RECORD_TITLE: Diaveridine; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3645

CH$NAME: Diaveridine
CH$NAME: 5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₆N₄O₂
CH$EXACT_MASS: 260.12733
CH$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$LINK: CHEBI 123115
CH$LINK: PUBCHEM CID:21453
CH$LINK: INCHIKEY LDBTVAXGKYIFHO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 20162
CH$LINK: COMPTOX DTXSID2046200

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 261.1339
MS$FOCUSED_ION: PRECURSOR_M/Z 261.1346
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-03di-0090000000-6b2735b3dedf32f34448
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0665 C5H7N4+ 1 123.0665 -0.35
  151.0751 C9H11O2+ 1 151.0754 -2.03
  217.1083 C11H13N4O+ 1 217.1084 -0.45
  245.1032 C12H13N4O2+ 1 245.1033 -0.58
  246.1111 C12H14N4O2+ 1 246.1111 0.05
  261.1345 C13H17N4O2+ 1 261.1346 -0.39
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  123.0665 42244948 81
  151.0751 781972.1 1
  217.1083 1712330 3
  245.1032 13813481 26
  246.1111 17207760 33
  261.1345 518268768 999
//