ACCESSION: MSBNK-LCSB-LU109703
RECORD_TITLE: Fenamiphos; LC-ESI-QFT; MS2; CE: 45; 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 9503
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9502
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 46128028.34375
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$SPLASH: splash10-014i-0190000000-259a7362558cbb468fd7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.995 C2H3S+ 1 58.995 0.15
  60.0808 C3H10N+ 1 60.0808 -0.01
  79.0542 C6H7+ 2 79.0542 -0.35
  91.0541 C7H7+ 2 91.0542 -1.24
  93.0699 C7H9+ 2 93.0699 0.37
  97.0107 C5H5S+ 2 97.0106 0.07
  97.0648 C6H9O+ 2 97.0648 0.01
  98.0001 H5NO3P+ 2 98.0002 -0.31
  103.0542 C8H7+ 2 103.0542 -0.04
  107.0491 C7H7O+ 2 107.0491 0.05
  108.057 C7H8O+ 2 108.057 0.17
  109.0648 C7H9O+ 2 109.0648 0.34
  122.0185 C7H6S+ 2 122.0185 0.27
  135.0262 C8H7S+ 2 135.0263 -0.68
  137.042 C8H9S+ 2 137.0419 0.15
  139.0213 C7H7OS+ 2 139.0212 0.36
  140.0471 C3H11NO3P+ 2 140.0471 0.03
  150.0495 C9H10S+ 3 150.0498 -1.64
  153.0369 C8H9OS+ 2 153.0369 0.11
  154.0448 C8H10OS+ 2 154.0447 0.92
  155.0525 C8H11OS+ 2 155.0525 -0.04
  165.0484 C6H14OPS+ 2 165.0497 -8.42
  168.9871 C7H6OPS+ 1 168.9871 -0.13
  186.9977 C7H8O2PS+ 1 186.9977 -0.33
  198.9979 C8H8O2PS+ 1 198.9977 0.73
  201.0011 C7H8NO2PS+ 2 201.0008 1.32
  201.9848 C7H7O3PS+ 3 201.9848 0.16
  202.9927 C7H8O3PS+ 3 202.9926 0.42
  216.0245 C8H11NO2PS+ 2 216.0243 0.97
  217.0082 C8H10O3PS+ 2 217.0083 -0.32
  230.0162 C9H11O3PS+ 3 230.0161 0.28
  234.0348 C8H13NO3PS+ 3 234.0348 -0.06
  235.0187 C11H10NOPS+ 1 235.0215 -12.2
  245.0394 C10H14O3PS+ 3 245.0396 -0.82
  249.0339 C12H12NOPS+ 1 249.0372 -13.04
  262.0671 C10H17NO3PS+ 1 262.0661 3.77
  276.0817 C11H19NO3PS+ 1 276.0818 -0.37
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  58.995 67243.6 2
  60.0808 1390191.4 58
  79.0542 35632 1
  91.0541 57904.2 2
  93.0699 44717.8 1
  97.0107 98807.9 4
  97.0648 56584.1 2
  98.0001 117884.2 4
  103.0542 55299.7 2
  107.0491 501919.3 21
  108.057 128902.2 5
  109.0648 75469 3
  122.0185 31169.6 1
  135.0262 32521.4 1
  137.042 205891.5 8
  139.0213 77709.8 3
  140.0471 34513 1
  150.0495 33251.9 1
  153.0369 683877.2 28
  154.0448 36784.6 1
  155.0525 1242895.8 52
  165.0484 25409.5 1
  168.9871 347757.2 14
  186.9977 24464 1
  198.9979 176306.1 7
  201.0011 27173.5 1
  201.9848 2727066.2 115
  202.9927 265521.3 11
  216.0245 122323.9 5
  217.0082 23667220 999
  230.0162 177152.2 7
  234.0348 1718742.5 72
  235.0187 34406.1 1
  245.0394 206829.8 8
  249.0339 51501.8 2
  262.0671 37050.7 1
  276.0817 104935.8 4
//