ACCESSION: MSBNK-Eawag-EQ371307
RECORD_TITLE: Malaoxon; LC-ESI-QFT; MS2; CE: 120; 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 3713

CH$NAME: Malaoxon
CH$NAME: Diethyl 2-dimethoxyphosphorylsulfanylbutanedioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₉O₇PS
CH$EXACT_MASS: 314.05891
CH$SMILES: CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC
CH$IUPAC: InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3
CH$LINK: CAS 1634-78-2
CH$LINK: CHEBI 6649
CH$LINK: KEGG C07498
CH$LINK: PUBCHEM CID:15415
CH$LINK: INCHIKEY WSORODGWGUUOBO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14674
CH$LINK: COMPTOX DTXSID9020790

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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 7.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 315.0654
MS$FOCUSED_ION: PRECURSOR_M/Z 315.0662
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$SPLASH: splash10-00dj-9000000000-4d8154797f79dfbdfd82
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.73
  55.0179 C3H3O+ 1 55.0178 0.34
  57.9872 C2H2S+ 1 57.9872 0.47
  58.995 C2H3S+ 1 58.995 -0.13
  59.9664 COS+ 1 59.9664 -0.12
  62.0185 C2H6S+ 1 62.0185 0.12
  62.9994 CH4OP+ 1 62.9994 -0.28
  64.9787 H2O2P+ 1 64.9787 0.12
  68.9793 C3HS+ 1 68.9793 -0.4
  71.0127 C3H3O2+ 1 71.0128 -0.08
  73.0284 C3H5O2+ 1 73.0284 -0.76
  74.9899 C2H3OS+ 1 74.9899 0.37
  78.9943 CH4O2P+ 1 78.9943 -0.16
  84.9742 C3HOS+ 1 84.9743 -0.5
  93.0101 C2H6O2P+ 1 93.01 0.73
  97.005 CH6O3P+ 1 97.0049 0.96
  99.0077 C4H3O3+ 1 99.0077 0.3
  102.9848 C3H3O2S+ 1 102.9848 -0.45
  110.9665 CH4O2PS+ 1 110.9664 0.42
  113.0231 C5H5O3+ 1 113.0233 -2.13
  117.0183 C4H5O4+ 1 117.0182 0.21
  124.9821 C2H6O2PS+ 1 124.9821 0.13
  127.0155 C2H8O4P+ 1 127.0155 0.38
  128.977 CH6O3PS+ 1 128.977 0.17
  142.9928 C2H8O3PS+ 1 142.9926 0.85
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  53.0022 2243041 256
  55.0179 280670.8 32
  57.9872 23843.5 2
  58.995 90585.8 10
  59.9664 51286.4 5
  62.0185 117266.3 13
  62.9994 23379.5 2
  64.9787 193571.5 22
  68.9793 92041 10
  71.0127 8731366 999
  73.0284 12666.2 1
  74.9899 13129.4 1
  78.9943 1607918.2 183
  84.9742 43042.6 4
  93.0101 113220.8 12
  97.005 66867.2 7
  99.0077 5125862.5 586
  102.9848 62699.9 7
  110.9665 86638 9
  113.0231 73821.6 8
  117.0183 44547.3 5
  124.9821 100598 11
  127.0155 549389.3 62
  128.977 587323.8 67
  142.9928 242677.8 27
//