ACCESSION: MSBNK-Eawag-EA270512
RECORD_TITLE: Diazoxon; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0ue9-5900000000-ad32326bb14c8a6be0b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0182 C3H2N+ 1 52.0182 -0.11
  66.0338 C4H4N+ 2 66.0338 0.07
  70.0651 C4H8N+ 2 70.0651 0.2
  80.9736 H2O3P+ 1 80.9736 -0.09
  84.0444 C4H6NO+ 2 84.0444 0.24
  90.9942 C2H4O2P+ 1 90.9943 -1.78
  93.0447 C5H5N2+ 1 93.0447 -0.26
  98.9841 H4O4P+ 1 98.9842 -0.32
  108.0808 C7H10N+ 2 108.0808 0.04
  109.005 C2H6O3P+ 1 109.0049 0.49
  135.0917 C8H11N2+ 1 135.0917 0.11
  136.0755 C8H10NO+ 2 136.0757 -1.4
  138.079 C7H10N2O+ 1 138.0788 1.71
  153.1022 C8H13N2O+ 1 153.1022 -0.06
  215.0577 C8H12N2O3P+ 2 215.058 -1.51
  233.0687 C8H14N2O4P+ 2 233.0686 0.39
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  52.0182 125049.1 7
  66.0338 676196 41
  70.0651 688594.9 42
  80.9736 220669.4 13
  84.0444 8217472.4 509
  90.9942 78009.6 4
  93.0447 599063.5 37
  98.9841 660634.9 40
  108.0808 32350.8 2
  109.005 641544.2 39
  135.0917 405218.7 25
  136.0755 29657.3 1
  138.079 57172.7 3
  153.1022 16126521.7 999
  215.0577 21087.1 1
  233.0687 61766.1 3
//