ACCESSION: MSBNK-Eawag-EQ371308
RECORD_TITLE: Malaoxon; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-0fk9-9000000000-713f99c243580257491a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.73
  55.0179 C3H3O+ 1 55.0178 0.71
  56.9794 C2HS+ 1 56.9793 0.75
  57.9872 C2H2S+ 1 57.9872 0.13
  58.995 C2H3S+ 1 58.995 0.21
  59.9665 COS+ 1 59.9664 0.38
  62.0185 C2H6S+ 1 62.0185 0.76
  62.9454 PS+ 1 62.9453 1.52
  62.9994 CH4OP+ 1 62.9994 -0.44
  64.9787 H2O2P+ 1 64.9787 -0.04
  68.9794 C3HS+ 1 68.9793 0.33
  71.0128 C3H3O2+ 1 71.0128 0.06
  74.99 C2H3OS+ 1 74.9899 1.17
  78.9943 CH4O2P+ 1 78.9943 -0.03
  84.9743 C3HOS+ 1 84.9743 0.21
  93.01 C2H6O2P+ 1 93.01 -0.03
  97.0051 CH6O3P+ 1 97.0049 1.89
  99.0077 C4H3O3+ 1 99.0077 0.5
  110.9665 CH4O2PS+ 1 110.9664 0.78
  127.0156 C2H8O4P+ 1 127.0155 0.62
  128.9769 CH6O3PS+ 1 128.977 -0.3
  142.9928 C2H8O3PS+ 1 142.9926 0.85
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  53.0022 1844645.4 775
  55.0179 199746.7 83
  56.9794 40511.4 17
  57.9872 70726.9 29
  58.995 177794 74
  59.9665 53681.9 22
  62.0185 16671.7 7
  62.9454 11121.3 4
  62.9994 81950.1 34
  64.9787 119642.4 50
  68.9794 85889.5 36
  71.0128 2376152.8 999
  74.99 11858.9 4
  78.9943 641776.6 269
  84.9743 61272.4 25
  93.01 43962.7 18
  97.0051 11907.1 5
  99.0077 480131.1 201
  110.9665 11737.3 4
  127.0156 75522.8 31
  128.9769 100824.4 42
  142.9928 22153.3 9
//