ACCESSION: MSBNK-LCSB-LU109704
RECORD_TITLE: Fenamiphos; 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 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 9468
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9467
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.218 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 40881380.9375
MS$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$SPLASH: splash10-0uxr-1390000000-f24fd43f0564a4e361bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.39
53.0386 C4H5+ 2 53.0386 0.75
58.0651 C3H8N+ 1 58.0651 -0.19
58.995 C2H3S+ 1 58.995 -0.31
60.0808 C3H10N+ 1 60.0808 -0.2
70.995 C3H3S+ 1 70.995 0.03
77.0386 C6H5+ 2 77.0386 -0.1
78.0464 C6H6+ 2 78.0464 0
79.0542 C6H7+ 2 79.0542 -0.44
80.0493 C5H6N+ 1 80.0495 -1.96
81.0698 C6H9+ 2 81.0699 -0.88
91.0542 C7H7+ 2 91.0542 -0.49
93.0699 C7H9+ 2 93.0699 -0.2
95.0491 C6H7O+ 2 95.0491 -0.62
97.0106 C5H5S+ 2 97.0106 -0.01
97.0647 C6H9O+ 2 97.0648 -0.46
98.0001 H5NO3P+ 2 98.0002 -0.15
103.0542 C8H7+ 2 103.0542 -0.19
104.062 C8H8+ 2 104.0621 -0.44
105.0448 H11NO3S+ 2 105.0454 -5.76
105.0699 C8H9+ 2 105.0699 -0.25
107.0491 C7H7O+ 2 107.0491 -0.3
108.0569 C7H8O+ 2 108.057 -0.54
109.0106 C6H5S+ 2 109.0106 -0.17
109.0648 C7H9O+ 2 109.0648 -0.15
110.0181 C6H6S+ 2 110.0185 -3.52
111.0264 C6H7S+ 2 111.0263 0.6
115.0541 C9H7+ 2 115.0542 -0.74
117.0697 C9H9+ 2 117.0699 -1.24
118.0776 C9H10+ 2 118.0777 -0.48
121.011 C3H8NPS+ 2 121.011 0.27
121.0646 C8H9O+ 2 121.0648 -1.31
122.0184 C7H6S+ 2 122.0185 -0.41
122.0234 C6H4NO2+ 1 122.0237 -1.93
125.0419 C7H9S+ 2 125.0419 -0.14
125.0596 C7H9O2+ 2 125.0597 -0.49
135.0262 C8H7S+ 2 135.0263 -0.57
136.0342 C8H8S+ 2 136.0341 0.35
137.0419 C8H9S+ 2 137.0419 -0.19
138.0133 C7H6OS+ 2 138.0134 -0.99
139.0212 C7H7OS+ 2 139.0212 -0.3
139.0753 C8H11O2+ 2 139.0754 -0.45
140.0291 C7H8OS+ 2 140.029 0.49
150.0496 C9H10S+ 3 150.0498 -1.44
151.0209 C8H7OS+ 2 151.0212 -2.26
153.0368 C8H9OS+ 2 153.0369 -0.29
154.0446 C8H10OS+ 2 154.0447 -0.86
155.0524 C8H11OS+ 2 155.0525 -0.54
168.9871 C7H6OPS+ 1 168.9871 -0.31
169.0042 C7H6O3P+ 1 169.0049 -4.26
180.9869 C8H6OPS+ 1 180.9871 -1.1
181.0684 C6H16NOPS+ 2 181.0685 -0.57
183.0204 C8H8O3P+ 1 183.0206 -1.12
184.9819 C7H6O2PS+ 1 184.9821 -0.62
186.9976 C7H8O2PS+ 1 186.9977 -0.49
187.0392 C7H10NO3P+ 2 187.0393 -0.34
198.9978 C8H8O2PS+ 1 198.9977 0.35
200.9772 C7H6O3PS+ 3 200.977 1.2
201.0011 C7H8NO2PS+ 2 201.0008 1.7
201.9847 C7H7O3PS+ 3 201.9848 -0.36
202.9925 C7H8O3PS+ 3 202.9926 -0.56
214.9925 C8H8O3PS+ 2 214.9926 -0.52
217.0082 C8H10O3PS+ 2 217.0083 -0.53
219.0116 C7H10NO3PS+ 2 219.0114 1.21
230.0161 C9H11O3PS+ 3 230.0161 0.02
231.0241 C9H12O3PS+ 2 231.0239 0.84
235.0185 C11H10NOPS+ 1 235.0215 -12.78
245.0394 C10H14O3PS+ 3 245.0396 -0.7
249.0345 C12H12NOPS+ 1 249.0372 -10.84
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
53.0022 23408.5 2
53.0386 29051.5 2
58.0651 23579.4 2
58.995 283778.2 24
60.0808 493089.3 43
70.995 27168.5 2
77.0386 17424.8 1
78.0464 24696.5 2
79.0542 238735.3 21
80.0493 13590 1
81.0698 30678.9 2
91.0542 384824.8 33
93.0699 206577.8 18
95.0491 59573.2 5
97.0106 585374.9 51
97.0647 68816 6
98.0001 216377 19
103.0542 278973.1 24
104.062 175984.5 15
105.0448 14314.5 1
105.0699 32101.8 2
107.0491 1372086.6 120
108.0569 621065.6 54
109.0106 59302.5 5
109.0648 251862.1 22
110.0181 34839.6 3
111.0264 49316.1 4
115.0541 12919.3 1
117.0697 32120.6 2
118.0776 14257.7 1
121.011 21070.6 1
121.0646 19332.2 1
122.0184 294341.8 25
122.0234 15151.9 1
125.0419 127021.9 11
125.0596 29209.8 2
135.0262 143168.3 12
136.0342 14781.3 1
137.0419 519313.6 45
138.0133 97087.7 8
139.0212 391702.8 34
139.0753 30073.5 2
140.0291 59796.5 5
150.0496 46305.3 4
151.0209 15972.7 1
153.0368 1751908.4 154
154.0446 62425 5
155.0524 953457.7 83
168.9871 1144873.6 100
169.0042 112220.2 9
180.9869 13288.4 1
181.0684 12177.4 1
183.0204 41520.6 3
184.9819 22861.6 2
186.9976 72892 6
187.0392 20361.4 1
198.9978 443937.9 39
200.9772 49194.2 4
201.0011 94786.4 8
201.9847 11355883 999
202.9925 1243165.9 109
214.9925 135512.5 11
217.0082 11105752 976
219.0116 12382.8 1
230.0161 129456.3 11
231.0241 13376.8 1
235.0185 23977.2 2
245.0394 16298.1 1
249.0345 27303.1 2
//
