ACCESSION: MSBNK-LCSB-LU109702
RECORD_TITLE: Fenamiphos; LC-ESI-QFT; MS2; CE: 30; 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 1097
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9521
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9519
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Fenamiphos
CH$NAME: N-[ethoxy-(3-methyl-4-methylsulfanylphenoxy)phosphoryl]propan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H22NO3PS
CH$EXACT_MASS: 303.1058
CH$SMILES: CCOP(=O)(NC(C)C)OC1=CC=C(SC)C(C)=C1
CH$IUPAC: InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)
CH$LINK: CAS
22224-92-6
CH$LINK: CHEBI
38680
CH$LINK: KEGG
C18659
CH$LINK: PUBCHEM
CID:31070
CH$LINK: INCHIKEY
ZCJPOPBZHLUFHF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
28827
AC$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 30
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$CHROMATOGRAPHY: RETENTION_TIME 18.218 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 304.1131
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 34402352.46875
MS$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$SPLASH: splash10-0159-0090000000-5c9d652a2f71658ebf4b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0808 C3H10N+ 1 60.0808 -0.33
97.0648 C6H9O+ 2 97.0648 0.33
98.0001 H5NO3P+ 2 98.0002 -0.47
107.0493 C7H7O+ 2 107.0491 1.19
140.0472 C3H11NO3P+ 2 140.0471 0.47
153.0367 C8H9OS+ 2 153.0369 -0.89
154.0453 C4H13NOPS+ 2 154.045 2.18
155.0525 C8H11OS+ 2 155.0525 -0.24
168.9872 C7H6OPS+ 1 168.9871 0.14
201.9845 C7H7O3PS+ 3 201.9848 -1.27
216.0243 C8H11NO2PS+ 2 216.0243 0.26
216.1537 C11H23NOP+ 1 216.1512 11.53
217.0082 C8H10O3PS+ 2 217.0083 -0.39
219.0115 C7H10NO3PS+ 2 219.0114 0.73
230.0166 C9H11O3PS+ 2 230.0161 2.14
234.0347 C8H13NO3PS+ 3 234.0348 -0.39
235.0191 C11H10NOPS+ 1 235.0215 -10.51
245.0395 C10H14O3PS+ 3 245.0396 -0.39
249.0342 C12H12NOPS+ 1 249.0372 -11.94
258.0715 C11H17NO2PS+ 1 258.0712 1.24
259.0546 C11H16O3PS+ 1 259.0552 -2.56
262.066 C10H17NO3PS+ 2 262.0661 -0.3
276.0817 C11H19NO3PS+ 1 276.0818 -0.26
304.1131 C13H23NO3PS+ 1 304.1131 -0.03
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
60.0808 2702935.8 168
97.0648 27900.2 1
98.0001 50477.8 3
107.0493 25613.1 1
140.0472 58007.1 3
153.0367 65818.7 4
154.0453 23370.5 1
155.0525 423858.4 26
168.9872 16226.1 1
201.9845 146180.8 9
216.0243 30418.8 1
216.1537 24238.4 1
217.0082 15985752 999
219.0115 20029.9 1
230.0166 28212.9 1
234.0347 10595336 662
235.0191 21074.1 1
245.0395 844746 52
249.0342 41255.1 2
258.0715 31132 1
259.0546 36631.2 2
262.066 1581421.9 98
276.0817 3756565.5 234
304.1131 1120769.6 70
//
