ACCESSION: MSBNK-Eawag-EA270513
RECORD_TITLE: Diazoxon; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-0f89-9300000000-3aa8c76586434cfeee98
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0181 C3H2N+ 1 52.0182 -2.03
  64.9786 H2O2P+ 1 64.9787 -1.27
  66.0338 C4H4N+ 2 66.0338 -0.24
  70.0651 C4H8N+ 2 70.0651 -0.37
  80.9735 H2O3P+ 1 80.9736 -0.83
  84.0444 C4H6NO+ 2 84.0444 -0.24
  90.9943 C2H4O2P+ 1 90.9943 -0.25
  93.0447 C5H5N2+ 1 93.0447 -0.48
  98.9841 H4O4P+ 1 98.9842 -0.72
  109.0048 C2H6O3P+ 1 109.0049 -0.62
  135.0916 C8H11N2+ 1 135.0917 -0.7
  137.0707 C7H9N2O+ 1 137.0709 -1.67
  138.0787 C7H10N2O+ 1 138.0788 -0.25
  153.1022 C8H13N2O+ 1 153.1022 -0.45
  289.13 C12H22N2O4P+ 1 289.1312 -4.12
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  52.0181 61791.7 7
  64.9786 43963.9 5
  66.0338 645249.8 78
  70.0651 859821.3 104
  80.9735 224094.1 27
  84.0444 8227835.9 999
  90.9943 87513.3 10
  93.0447 314655.2 38
  98.9841 851363 103
  109.0048 474168.3 57
  135.0916 60629.3 7
  137.0707 96965.6 11
  138.0787 100551.1 12
  153.1022 4221923.5 512
  289.13 21603.3 2
//