ACCESSION: MSBNK-Eawag-EQ371304
RECORD_TITLE: Malaoxon; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0002-9100000000-92717e126efe9cd1dbe9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 -0.02
  55.0179 C3H3O+ 1 55.0178 0.34
  68.9793 C3HS+ 1 68.9793 -0.98
  71.0127 C3H3O2+ 1 71.0128 -0.22
  73.0284 C3H5O2+ 1 73.0284 -0.22
  78.9943 CH4O2P+ 1 78.9943 -0.28
  99.0076 C4H3O3+ 1 99.0077 -0.31
  102.9848 C3H3O2S+ 1 102.9848 -0.45
  110.9664 CH4O2PS+ 1 110.9664 -0.03
  113.0233 C5H5O3+ 1 113.0233 -0.09
  117.0182 C4H5O4+ 1 117.0182 -0.3
  124.9821 C2H6O2PS+ 1 124.9821 0.21
  127.0155 C2H8O4P+ 1 127.0155 -0.01
  127.039 C6H7O3+ 1 127.039 0.31
  128.9769 CH6O3PS+ 1 128.977 -0.22
  142.9927 C2H8O3PS+ 1 142.9926 0.29
  145.0494 C6H9O4+ 1 145.0495 -0.73
  194.9876 C5H8O4PS+ 1 194.9875 0.19
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  53.0022 546281.6 6
  55.0179 560736.7 6
  68.9793 95379 1
  71.0127 6499568 76
  73.0284 91418.6 1
  78.9943 409839.8 4
  99.0076 84907960 999
  102.9848 88647.4 1
  110.9664 861004.6 10
  113.0233 825276.4 9
  117.0182 2434484 28
  124.9821 1941145.5 22
  127.0155 2283583 26
  127.039 742726.9 8
  128.9769 2976705.5 35
  142.9927 4402978 51
  145.0494 126835.3 1
  194.9876 200857 2
//