ACCESSION: MSBNK-LCSB-LU109701
RECORD_TITLE: Fenamiphos; LC-ESI-QFT; MS2; CE: 15; 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 9512
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9511
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 42799130.0625
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$SPLASH: splash10-0udi-0069000000-6b8ccc489100804aefcf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0808 C3H10N+ 1 60.0808 0.06
  154.0456 C4H13NOPS+ 2 154.045 3.86
  155.0525 C8H11OS+ 2 155.0525 -0.34
  217.0083 C8H10O3PS+ 2 217.0083 -0.04
  234.0349 C8H13NO3PS+ 3 234.0348 0.26
  245.0396 C10H14O3PS+ 3 245.0396 0.24
  262.0662 C10H17NO3PS+ 2 262.0661 0.28
  276.0819 C11H19NO3PS+ 1 276.0818 0.3
  304.1131 C13H23NO3PS+ 1 304.1131 0.17
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  60.0808 570493.5 28
  154.0456 53251.3 2
  155.0525 29682.9 1
  217.0083 996655.6 48
  234.0349 3268864.5 160
  245.0396 550302.2 27
  262.0662 4289309 210
  276.0819 6134722.5 301
  304.1131 20351354 999
//