ACCESSION: MSBNK-Eawag-EQ371309
RECORD_TITLE: Malaoxon; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0udi-9000000000-407ae6fac33cef57b3ca
PK$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
  56.9793 C2HS+ 1 56.9793 -0.13
  57.9872 C2H2S+ 1 57.9872 0.13
  58.995 C2H3S+ 1 58.995 0.21
  59.9664 COS+ 1 59.9664 -0.45
  62.9452 PS+ 1 62.9453 -0.7
  62.9994 CH4OP+ 1 62.9994 -0.44
  64.9787 H2O2P+ 1 64.9787 0.12
  68.9793 C3HS+ 1 68.9793 -0.25
  71.0127 C3H3O2+ 1 71.0128 -0.36
  78.9943 CH4O2P+ 1 78.9943 -0.16
  84.9742 C3HOS+ 1 84.9743 -0.14
  93.01 C2H6O2P+ 1 93.01 -0.35
  99.0076 C4H3O3+ 1 99.0077 -0.41
  128.9767 CH6O3PS+ 1 128.977 -1.85
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  53.0022 1344226.6 999
  55.0179 67350.6 50
  56.9793 58305.3 43
  57.9872 184786.2 137
  58.995 179232 133
  59.9664 64801.6 48
  62.9452 34203 25
  62.9994 51388.4 38
  64.9787 102744.2 76
  68.9793 84107.4 62
  71.0127 603386.2 448
  78.9943 220572.1 163
  84.9742 18529.1 13
  93.01 12390.6 9
  99.0076 13708.1 10
  128.9767 9859.3 7
//