ACCESSION: MSBNK-LCSB-LU136705
RECORD_TITLE: Dicrotophos; LC-ESI-QFT; MS2; CE: 75; 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_MIX507
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6194
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6193
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 75
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$CHROMATOGRAPHY: RETENTION_TIME 11.817 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 238.0839
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13713481.6875
MS$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$SPLASH: splash10-00di-9300000000-3b340f724e0d398db970
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.63
53.0387 C4H5+ 2 53.0386 1.47
54.0339 C3H4N+ 1 54.0338 1.07
55.0178 C3H3O+ 1 55.0178 0.11
55.0417 C3H5N+ 1 55.0417 0.29
55.0543 C4H7+ 2 55.0542 0.79
56.0131 C2H2NO+ 1 56.0131 0.17
56.0495 C3H6N+ 1 56.0495 -0.19
58.0287 C2H4NO+ 1 58.0287 -0.14
58.0651 C3H8N+ 1 58.0651 -0.09
67.0178 C4H3O+ 2 67.0178 -0.66
68.0495 C4H6N+ 1 68.0495 0.33
69.0334 C4H5O+ 2 69.0335 -0.64
70.0651 C4H8N+ 1 70.0651 -0.43
72.0443 C3H6NO+ 1 72.0444 -0.73
78.9943 CH4O2P+ 1 78.9943 -0.64
81.0335 C5H5O+ 2 81.0335 0.3
84.0808 C5H10N+ 1 84.0808 -0.09
94.0652 C6H8N+ 1 94.0651 0.44
97.0522 C5H7NO+ 1 97.0522 -0.2
110.06 C6H8NO+ 1 110.06 -0.48
112.0757 C6H10NO+ 1 112.0757 -0.06
112.9998 CH6O4P+ 1 112.9998 -0.24
127.0155 C2H8O4P+ 1 127.0155 -0.12
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
53.0023 5180.1 1
53.0387 6710 2
54.0339 5320.6 1
55.0178 22682.9 7
55.0417 45971.6 14
55.0543 9780.6 3
56.0131 22097.4 7
56.0495 7920.7 2
58.0287 23855.3 7
58.0651 30787.6 9
67.0178 615413.6 196
68.0495 4957.1 1
69.0334 22898.3 7
70.0651 242022.6 77
72.0443 3123202.2 999
78.9943 21562 6
81.0335 9674.2 3
84.0808 54513 17
94.0652 5040.5 1
97.0522 3236.6 1
110.06 10703.3 3
112.0757 189138.9 60
112.9998 112226.5 35
127.0155 1305525.4 417
//
