ACCESSION: MSBNK-LCSB-LU109705
RECORD_TITLE: Fenamiphos; LC-ESI-QFT; MS2; CE: 75; 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 9474
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9473
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 33012705.75
MS$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$SPLASH: splash10-0udi-2790000000-1095285c67e6b6b760ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0021 C3HO+ 1 53.0022 -0.89
53.0386 C4H5+ 2 53.0386 0.24
58.995 C2H3S+ 1 58.995 0.21
59.9664 COS+ 1 59.9664 -0.83
60.0808 C3H10N+ 1 60.0808 -0.33
62.9453 PS+ 1 62.9453 -0.27
65.0385 C5H5+ 2 65.0386 -1.26
66.0465 C5H6+ 2 66.0464 0.77
67.0542 C5H7+ 2 67.0542 -0.89
70.9949 C3H3S+ 1 70.995 -2.02
77.0386 C6H5+ 2 77.0386 0.6
78.0464 C6H6+ 2 78.0464 -0.2
79.0542 C6H7+ 2 79.0542 -0.25
80.0621 C6H8+ 2 80.0621 0.2
81.0333 C5H5O+ 2 81.0335 -2
81.0699 C6H9+ 2 81.0699 0.63
89.0386 C7H5+ 2 89.0386 -0.11
90.0464 C7H6+ 2 90.0464 0.08
91.0542 C7H7+ 2 91.0542 0.18
92.0621 C7H8+ 2 92.0621 0.69
93.0699 C7H9+ 2 93.0699 0.54
94.0413 C6H6O+ 2 94.0413 -0.57
95.0492 C6H7O+ 2 95.0491 0.27
97.0107 C5H5S+ 2 97.0106 0.39
98.0002 H5NO3P+ 2 98.0002 0
103.0543 C8H7+ 2 103.0542 0.25
104.062 C8H8+ 2 104.0621 -0.22
105.0336 C7H5O+ 2 105.0335 0.77
105.0447 H11NO3S+ 1 105.0454 -6.34
105.0699 C8H9+ 2 105.0699 0.62
106.0412 C7H6O+ 2 106.0413 -1.14
106.0652 C7H8N+ 2 106.0651 0.82
107.0492 C7H7O+ 2 107.0491 0.2
108.057 C7H8O+ 2 108.057 -0.05
109.0107 C6H5S+ 2 109.0106 0.6
109.0648 C7H9O+ 2 109.0648 0.13
110.0185 C6H6S+ 2 110.0185 -0.19
111.0263 C6H7S+ 2 111.0263 0.26
115.0543 C9H7+ 2 115.0542 0.66
117.0699 C9H9+ 2 117.0699 0.26
118.0775 C9H10+ 2 118.0777 -1.84
119.0605 CH13NO3S+ 2 119.0611 -4.98
121.0106 C7H5S+ 2 121.0106 0
121.0649 C8H9O+ 2 121.0648 0.9
122.0185 C7H6S+ 2 122.0185 0.02
125.042 C7H9S+ 2 125.0419 0.34
125.0597 C7H9O2+ 2 125.0597 0
134.0185 C8H6S+ 2 134.0185 0.2
135.0263 C8H7S+ 2 135.0263 0.22
136.0341 C8H8S+ 2 136.0341 0.13
137.0055 C7H5OS+ 2 137.0056 -0.12
137.042 C8H9S+ 2 137.0419 0.26
138.0134 C7H6OS+ 2 138.0134 0.12
139.0212 C7H7OS+ 2 139.0212 0.03
140.0291 C7H8OS+ 2 140.029 0.16
141.0102 C6H6O2P+ 1 141.01 1.15
149.0419 C9H9S+ 2 149.0419 -0.55
150.05 C5H13NPS+ 2 150.0501 -0.66
153.0369 C8H9OS+ 2 153.0369 0.21
154.0447 C8H10OS+ 2 154.0447 0.03
154.9714 C6H4OPS+ 1 154.9715 -0.41
155.0258 C7H8O2P+ 1 155.0256 1.03
155.0524 C8H11OS+ 2 155.0525 -0.44
165.0483 C6H14OPS+ 2 165.0497 -8.7
168.9872 C7H6OPS+ 1 168.9871 0.41
169.0048 C7H6O3P+ 1 169.0049 -0.56
180.9877 C8H6OPS+ 1 180.9871 3.28
183.0204 C8H8O3P+ 1 183.0206 -0.62
183.9742 C7H5O2PS+ 1 183.9742 -0.4
184.982 C7H6O2PS+ 1 184.9821 -0.38
186.9979 C7H8O2PS+ 1 186.9977 0.73
187.0158 C10H6NOP+ 1 187.0182 -12.52
198.9979 C8H8O2PS+ 1 198.9977 0.81
200.9773 C7H6O3PS+ 3 200.977 1.81
201.0009 C7H8NO2PS+ 2 201.0008 0.49
201.9848 C7H7O3PS+ 3 201.9848 0.09
202.9926 C7H8O3PS+ 3 202.9926 -0.11
214.9926 C8H8O3PS+ 2 214.9926 0.05
217.0083 C8H10O3PS+ 2 217.0083 0.03
230.0162 C9H11O3PS+ 2 230.0161 0.62
235.0187 C11H10NOPS+ 1 235.0215 -12.07
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
53.0021 16525.9 1
53.0386 112855.1 9
58.995 425094.8 36
59.9664 24820.3 2
60.0808 144777.4 12
62.9453 87615.9 7
65.0385 50450.7 4
66.0465 23588 2
67.0542 32515.6 2
70.9949 52147.8 4
77.0386 34372 2
78.0464 156023.5 13
79.0542 661469.9 57
80.0621 27925.6 2
81.0333 14839.5 1
81.0699 43585.4 3
89.0386 33780.2 2
90.0464 18117.7 1
91.0542 946376.1 81
92.0621 22694.4 1
93.0699 322977.4 27
94.0413 17359.2 1
95.0492 308223.9 26
97.0107 1161022.8 100
98.0002 268779.9 23
103.0543 395179.6 34
104.062 330315.9 28
105.0336 25505.8 2
105.0447 95109.1 8
105.0699 55819.2 4
106.0412 50112.5 4
106.0652 14696 1
107.0492 1383391.4 119
108.057 961928.2 83
109.0107 97743.5 8
109.0648 456243.6 39
110.0185 341303.4 29
111.0263 188627.6 16
115.0543 22803.7 1
117.0699 29907.2 2
118.0775 12845.5 1
119.0605 11909.6 1
121.0106 211109.2 18
121.0649 20336.1 1
122.0185 983660.6 84
125.042 270008.7 23
125.0597 31584.2 2
134.0185 25272.7 2
135.0263 223431.1 19
136.0341 25556.4 2
137.0055 58445.9 5
137.042 348713.7 30
138.0134 958959.7 82
139.0212 478369.3 41
140.0291 134204.2 11
141.0102 30881 2
149.0419 23804 2
150.05 16489.7 1
153.0369 1146639.4 98
154.0447 66382.1 5
154.9714 133609.3 11
155.0258 18677.2 1
155.0524 251789.8 21
165.0483 15967.6 1
168.9872 1095081.2 94
169.0048 716249.9 61
180.9877 35190.9 3
183.0204 20943 1
183.9742 15945.2 1
184.982 48284.2 4
186.9979 46374 4
187.0158 25151.4 2
198.9979 214246 18
200.9773 252487.2 21
201.0009 103976.1 8
201.9848 11571593 999
202.9926 1091055.6 94
214.9926 220201.6 19
217.0083 1884823.1 162
230.0162 24077.5 2
235.0187 13123.3 1
//
