ACCESSION: MSBNK-LCSB-LU136704
RECORD_TITLE: Dicrotophos; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1367
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6206
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6205
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Dicrotophos
CH$NAME: [(E)-4-(dimethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₆NO₅P
CH$EXACT_MASS: 237.0766
CH$SMILES: COP(=O)(OC)O\C(C)=C\C(=O)N(C)C
CH$IUPAC: InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+
CH$LINK: CAS 141-66-2
CH$LINK: CHEBI 38658
CH$LINK: KEGG C18656
CH$LINK: PUBCHEM CID:5371560
CH$LINK: INCHIKEY VEENJGZXVHKXNB-VOTSOKGWSA-N
CH$LINK: CHEMSPIDER 4522051

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.813 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 238.0839
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15415554.875
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 2.99.2

PK$SPLASH: splash10-00fr-9500000000-b765a3cf00eda9e31e4a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 2 53.0386 -1.03
  55.0179 C3H3O+ 1 55.0178 0.88
  55.0416 C3H5N+ 1 55.0417 -0.19
  55.0543 C4H7+ 2 55.0542 1.29
  56.0132 C2H2NO+ 1 56.0131 1.84
  56.0495 C3H6N+ 1 56.0495 -0.01
  58.0287 C2H4NO+ 1 58.0287 -0.03
  58.0651 C3H8N+ 1 58.0651 0.35
  67.0178 C4H3O+ 2 67.0178 -0.15
  68.0493 C4H6N+ 1 68.0495 -2.37
  69.0335 C4H5O+ 2 69.0335 -0.28
  70.0651 C4H8N+ 1 70.0651 -0.08
  72.0444 C3H6NO+ 1 72.0444 -0.38
  78.9943 CH4O2P+ 1 78.9943 -0.76
  81.0336 C5H5O+ 2 81.0335 1.18
  82.0649 C5H8N+ 1 82.0651 -2.2
  84.0808 C5H10N+ 1 84.0808 0.71
  94.0651 C6H8N+ 1 94.0651 -0.15
  110.06 C6H8NO+ 1 110.06 -0.41
  112.0757 C6H10NO+ 1 112.0757 0.08
  112.9998 CH6O4P+ 1 112.9998 -0.15
  127.0155 C2H8O4P+ 1 127.0155 0.02
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  53.0385 6753.8 2
  55.0179 33400.9 10
  55.0416 23754.3 7
  55.0543 13500 4
  56.0132 12410.3 3
  56.0495 8332.3 2
  58.0287 16157.6 5
  58.0651 44647.7 14
  67.0178 513685 162
  68.0493 5911.4 1
  69.0335 24247.3 7
  70.0651 269065.1 85
  72.0444 3161081 999
  78.9943 5274.2 1
  81.0336 15270.5 4
  82.0649 6433.2 2
  84.0808 60567.5 19
  94.0651 8074.5 2
  110.06 9921.3 3
  112.0757 649178.8 205
  112.9998 48123.1 15
  127.0155 1667182.9 526
//