ACCESSION: MSBNK-LCSB-LU109706
RECORD_TITLE: Fenamiphos; LC-ESI-QFT; MS2; CE: 90; 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 9453
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9452
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 46250310.5
MS$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$SPLASH: splash10-0udi-4940000000-fcd06765b2437ae0231c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.41
53.0386 C4H5+ 2 53.0386 0.46
55.0179 C3H3O+ 1 55.0178 1.02
58.0651 C3H8N+ 1 58.0651 -0.13
58.995 C2H3S+ 1 58.995 0.08
59.9665 COS+ 1 59.9664 0.31
60.0808 C3H10N+ 1 60.0808 0.12
62.9453 PS+ 1 62.9453 -0.21
65.0386 C5H5+ 2 65.0386 -0.32
66.0464 C5H6+ 2 66.0464 -0.38
67.0542 C5H7+ 2 67.0542 -0.66
68.9793 C3HS+ 1 68.9793 -0.45
70.995 C3H3S+ 1 70.995 -0.19
77.0384 C6H5+ 2 77.0386 -1.88
78.0464 C6H6+ 2 78.0464 -0.2
79.0542 C6H7+ 2 79.0542 -0.15
80.0493 C5H6N+ 1 80.0495 -1.77
80.0621 C6H8+ 2 80.0621 0.1
81.0334 C5H5O+ 2 81.0335 -0.58
81.0699 C6H9+ 2 81.0699 0.44
89.0385 C7H5+ 2 89.0386 -0.54
90.0464 C7H6+ 2 90.0464 0.25
91.0543 C7H7+ 2 91.0542 0.35
92.0621 C7H8+ 2 92.0621 0.19
93.0699 C7H9+ 2 93.0699 0.37
94.0413 C6H6O+ 2 94.0413 -0.24
95.0492 C6H7O+ 2 95.0491 0.19
96.0027 C5H4S+ 2 96.0028 -1
97.0107 C5H5S+ 2 97.0106 0.31
98.0002 H5NO3P+ 2 98.0002 0.31
102.0464 C8H6+ 2 102.0464 -0.16
103.0543 C8H7+ 2 103.0542 0.25
104.062 C8H8+ 2 104.0621 -0.08
105.0335 C7H5O+ 2 105.0335 0.19
105.0448 H11NO3S+ 1 105.0454 -6.2
105.0699 C8H9+ 2 105.0699 0.4
106.0413 C7H6O+ 2 106.0413 0.3
106.065 C7H8N+ 2 106.0651 -1.12
107.0492 C7H7O+ 2 107.0491 0.13
108.057 C7H8O+ 2 108.057 -0.12
109.0107 C6H5S+ 2 109.0106 0.11
109.0648 C7H9O+ 2 109.0648 0.34
110.0185 C6H6S+ 2 110.0185 0.08
111.0263 C6H7S+ 2 111.0263 -0.08
112.0159 CH7NO3P+ 2 112.0158 0.48
115.0541 C9H7+ 2 115.0542 -0.74
117.0698 C9H9+ 2 117.0699 -0.39
119.0604 CH13NO3S+ 2 119.0611 -5.75
121.0107 C7H5S+ 2 121.0106 0.25
122.0185 C7H6S+ 2 122.0185 -0.04
123.0264 C7H7S+ 2 123.0263 1.04
125.0419 C7H9S+ 2 125.0419 -0.02
125.0595 C7H9O2+ 2 125.0597 -1.52
134.0184 C8H6S+ 2 134.0185 -0.6
134.0965 C9H12N+ 2 134.0964 0.57
135.0263 C8H7S+ 2 135.0263 0.33
136.0342 C8H8S+ 2 136.0341 0.8
137.0056 C7H5OS+ 2 137.0056 0.21
137.0421 C8H9S+ 2 137.0419 0.82
138.0134 C7H6OS+ 2 138.0134 0.01
139.0212 C7H7OS+ 2 139.0212 -0.3
140.029 C7H8OS+ 2 140.029 -0.06
141.01 C6H6O2P+ 1 141.01 0.28
149.0419 C9H9S+ 2 149.0419 -0.24
150.0493 C9H10S+ 3 150.0498 -3.07
151.0212 C8H7OS+ 2 151.0212 0.17
153.0369 C8H9OS+ 2 153.0369 0.01
154.0447 C8H10OS+ 2 154.0447 0.03
154.9715 C6H4OPS+ 1 154.9715 -0.01
155.0256 C7H8O2P+ 1 155.0256 -0.15
155.0526 C8H11OS+ 2 155.0525 0.25
168.9873 C7H6OPS+ 1 168.9871 1.05
169.0049 C7H6O3P+ 1 169.0049 -0.29
180.9871 C8H6OPS+ 1 180.9871 -0.43
183.9744 C7H5O2PS+ 1 183.9742 0.93
184.9817 C7H6O2PS+ 1 184.9821 -2.03
186.9974 C7H8O2PS+ 1 186.9977 -1.72
187.0156 C10H6NOP+ 1 187.0182 -13.66
187.0398 C7H10NO3P+ 3 187.0393 2.51
198.9979 C8H8O2PS+ 1 198.9977 1.04
200.9771 C7H6O3PS+ 3 200.977 0.59
201.9848 C7H7O3PS+ 3 201.9848 0.01
202.9925 C7H8O3PS+ 3 202.9926 -0.41
214.9925 C8H8O3PS+ 2 214.9926 -0.37
217.0083 C8H10O3PS+ 2 217.0083 -0.11
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
53.0023 30454.1 4
53.0386 323232.2 50
55.0179 25262.8 3
58.0651 10020.9 1
58.995 492922.5 76
59.9665 57561.3 8
60.0808 47370.2 7
62.9453 260022.5 40
65.0386 204486.3 31
66.0464 187471.6 29
67.0542 93305.1 14
68.9793 23744.1 3
70.995 71757.8 11
77.0384 100282.5 15
78.0464 822877.4 128
79.0542 1114186.1 173
80.0493 12595.7 1
80.0621 94898.2 14
81.0334 28543.7 4
81.0699 82240.8 12
89.0385 79899.3 12
90.0464 73051.1 11
91.0543 1651080.9 256
92.0621 57640.1 8
93.0699 278969.2 43
94.0413 59002.2 9
95.0492 764125.2 118
96.0027 10752.5 1
97.0107 1532912 238
98.0002 353459.5 54
102.0464 21373 3
103.0543 413698.2 64
104.062 391570 60
105.0335 52762.7 8
105.0448 267514.8 41
105.0699 70350.9 10
106.0413 172546 26
106.065 37095.2 5
107.0492 1483773.5 230
108.057 1133781.6 176
109.0107 214824.4 33
109.0648 593256.4 92
110.0185 1771341.2 275
111.0263 325022.6 50
112.0159 8777.7 1
115.0541 30955.1 4
117.0698 50713.3 7
119.0604 27279.6 4
121.0107 942070.8 146
122.0185 1736055.4 270
123.0264 35291.7 5
125.0419 256689.6 39
125.0595 17593 2
134.0184 68312.7 10
134.0965 8750.6 1
135.0263 199032 30
136.0342 36818.1 5
137.0056 264809.1 41
137.0421 120084 18
138.0134 2214204.5 344
139.0212 384958.9 59
140.029 147624.6 22
141.01 99090.4 15
149.0419 32890.2 5
150.0493 8021.9 1
151.0212 62131.3 9
153.0369 440126.1 68
154.0447 53316 8
154.9715 241968.2 37
155.0256 15963.1 2
155.0526 34578.6 5
168.9873 854356.4 132
169.0049 1484722.5 231
180.9871 21667.6 3
183.9744 46160.4 7
184.9817 33564.1 5
186.9974 12480.9 1
187.0156 45965.5 7
187.0398 10487.8 1
198.9979 56045 8
200.9771 701174.1 109
201.9848 6420751.5 999
202.9925 415112.7 64
214.9925 169522.4 26
217.0083 190616.7 29
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