ACCESSION: MSBNK-Eawag-EQ371306
RECORD_TITLE: Malaoxon; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-006t-9100000000-bbf30244ec610d5312e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.55
  55.0178 C3H3O+ 1 55.0178 -0.02
  58.995 C2H3S+ 1 58.995 -0.13
  62.0185 C2H6S+ 1 62.0185 0.28
  64.9787 H2O2P+ 1 64.9787 -0.34
  68.9793 C3HS+ 1 68.9793 -0.54
  71.0127 C3H3O2+ 1 71.0128 -0.36
  73.0284 C3H5O2+ 1 73.0284 -0.35
  78.9943 CH4O2P+ 1 78.9943 -0.28
  93.0099 C2H6O2P+ 1 93.01 -0.56
  97.005 CH6O3P+ 1 97.0049 0.85
  99.0076 C4H3O3+ 1 99.0077 -0.21
  102.9849 C3H3O2S+ 1 102.9848 0.42
  110.9664 CH4O2PS+ 1 110.9664 -0.03
  113.0233 C5H5O3+ 1 113.0233 -0.09
  117.0182 C4H5O4+ 1 117.0182 -0.21
  124.9821 C2H6O2PS+ 1 124.9821 0.29
  127.0155 C2H8O4P+ 1 127.0155 0.14
  128.977 CH6O3PS+ 1 128.977 -0.06
  142.9927 C2H8O3PS+ 1 142.9926 0.43
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0022 2193210 66
  55.0178 415741.6 12
  58.995 70174.9 2
  62.0185 166843.3 5
  64.9787 209059.1 6
  68.9793 133006.6 4
  71.0127 16665835 504
  73.0284 59153.6 1
  78.9943 2211552.2 66
  93.0099 48683.6 1
  97.005 78929.9 2
  99.0076 33006792 999
  102.9849 190011.2 5
  110.9664 381805 11
  113.0233 333264.9 10
  117.0182 535377.8 16
  124.9821 935498.8 28
  127.0155 1924105.8 58
  128.977 2119135.5 64
  142.9927 1876111.5 56
//