ACCESSION: MSBNK-Eawag-EA270509
RECORD_TITLE: Diazoxon; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2705

CH$NAME: Diazoxon
CH$NAME: diethyl (6-methyl-2-propan-2-yl-pyrimidin-4-yl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₂₁N₂O₄P
CH$EXACT_MASS: 288.1239
CH$SMILES: O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=O
CH$IUPAC: InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
CH$LINK: CAS 962-58-3
CH$LINK: PUBCHEM CID:13754
CH$LINK: INCHIKEY VBLJFQYCTRKKKF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13157
CH$LINK: COMPTOX DTXSID5037523

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 15000
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 9.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 289.1316
MS$FOCUSED_ION: PRECURSOR_M/Z 289.1312
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0udr-0790000000-4eb6628885891298c00f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0445 C4H6NO+ 2 84.0444 1.66
  93.0443 C5H5N2+ 1 93.0447 -4.78
  135.0918 C8H11N2+ 1 135.0917 0.7
  153.1024 C8H13N2O+ 1 153.1022 0.72
  215.0571 C8H12N2O3P+ 2 215.058 -4.12
  233.0687 C8H14N2O4P+ 2 233.0686 0.51
  261.0999 C10H18N2O4P+ 1 261.0999 0.27
  289.1311 C12H22N2O4P+ 1 289.1312 -0.35
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  84.0445 43899.1 1
  93.0443 35184.5 1
  135.0918 85821.5 2
  153.1024 31076068.5 999
  215.0571 34389.6 1
  233.0687 2429670.3 78
  261.0999 3839741.3 123
  289.1311 29259140.9 940
//