ACCESSION: MSBNK-Eawag-EA270506
RECORD_TITLE: Diazoxon; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-0ue9-5900000000-9730311b0868d7669e8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0182 C3H2N+ 1 52.0182 0.66
  66.0339 C4H4N+ 2 66.0338 0.82
  70.0652 C4H8N+ 2 70.0651 1.2
  80.9737 H2O3P+ 1 80.9736 1.27
  84.0444 C4H6NO+ 2 84.0444 0.24
  90.9944 C2H4O2P+ 1 90.9943 0.74
  93.0448 C5H5N2+ 1 93.0447 0.38
  98.9842 H4O4P+ 1 98.9842 0.49
  108.0804 C7H10N+ 1 108.0808 -3.01
  109.005 C2H6O3P+ 1 109.0049 1.13
  112.0758 C6H10NO+ 2 112.0757 0.8
  135.0918 C8H11N2+ 1 135.0917 0.7
  137.0703 C7H9N2O+ 1 137.0709 -4.66
  138.0791 C7H10N2O+ 1 138.0788 2.43
  153.1022 C8H13N2O+ 1 153.1022 -0.13
  233.068 C12H11NO4+ 2 233.0683 -1.03
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  52.0182 165222.1 5
  66.0339 1183402.1 39
  70.0652 1318894.4 44
  80.9737 451060.5 15
  84.0444 14868670.5 500
  90.9944 205462.3 6
  93.0448 1297249.8 43
  98.9842 1237661.9 41
  108.0804 49149.3 1
  109.005 1197521.2 40
  112.0758 77604.8 2
  135.0918 711442.7 23
  137.0703 55312.9 1
  138.0791 189831.1 6
  153.1022 29682764.1 999
  233.068 111631.5 3
//