ACCESSION: MSBNK-Eawag-EQ305606
RECORD_TITLE: Fenamidone; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3056
CH$NAME: Fenamidone
CH$NAME: (5S)-3-anilino-5-methyl-2-(methylthio)-5-phenyl-2-imidazolin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H17N3OS
CH$EXACT_MASS: 311.10923
CH$SMILES: O=C2N(Nc1ccccc1)C(\SC)=N/[C@]2(c3ccccc3)C
CH$IUPAC: InChI=1S/C17H17N3OS/c1-17(13-9-5-3-6-10-13)15(21)20(16(18-17)22-2)19-14-11-7-4-8-12-14/h3-12,19H,1-2H3/t17-/m0/s1
CH$LINK: CAS
161326-34-7
CH$LINK: PUBCHEM
CID:10403199
CH$LINK: INCHIKEY
LMVPQMGRYSRMIW-KRWDZBQOSA-N
CH$LINK: CHEMSPIDER
8578637
CH$LINK: COMPTOX
DTXSID2034590
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 312.1166
MS$FOCUSED_ION: PRECURSOR_M/Z 312.1165
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-014l-9200000000-e6cb5f45729c9916c359
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 2.43
63.0227 C5H3+ 1 63.0229 -2.96
64.0305 C5H4+ 1 64.0308 -4.55
65.0386 C5H5+ 1 65.0386 -0.1
74.0059 C2H4NS+ 1 74.0059 -0.36
74.9899 C2H3OS+ 1 74.9899 -0.16
77.0385 C6H5+ 1 77.0386 -1.12
79.0542 C6H7+ 1 79.0542 0.17
85.9695 C2NOS+ 1 85.9695 -0.24
91.0415 C6H5N+ 1 91.0417 -1.98
91.0542 C7H7+ 1 91.0542 -0.4
92.0494 C6H6N+ 1 92.0495 -0.6
93.0571 C6H7N+ 1 93.0573 -1.62
95.0491 C6H7O+ 1 95.0491 -0.64
102.0464 C8H6+ 1 102.0464 -0.31
103.0542 C8H7+ 1 103.0542 0.03
104.0495 C7H6N+ 1 104.0495 0.33
105.0448 C6H5N2+ 1 105.0447 0.34
106.0526 C6H6N2+ 1 106.0525 0.57
107.0604 C6H7N2+ 1 107.0604 0.33
109.0762 C6H9N2+ 1 109.076 1.61
110.06 C6H8NO+ 1 110.06 -0.82
116.0494 C8H6N+ 1 116.0495 -0.48
118.0525 C7H6N2+ 1 118.0525 -0.67
118.0649 C8H8N+ 1 118.0651 -1.91
119.0604 C7H7N2+ 1 119.0604 -0.12
120.0807 C8H10N+ 1 120.0808 -0.21
121.0106 C7H5S+ 1 121.0106 0.02
123.0137 C6H5NS+ 1 123.0137 -0.5
128.0495 C9H6N+ 1 128.0495 0.42
130.0653 C9H8N+ 1 130.0651 1.11
131.0606 C8H7N2+ 1 131.0604 1.34
133.0633 C7H7N3+ 1 133.0634 -1.04
133.076 C8H9N2+ 1 133.076 -0.49
134.0713 C7H8N3+ 1 134.0713 -0.1
138.037 C7H8NS+ 1 138.0372 -1.21
146.0602 C9H8NO+ 1 146.06 1.23
150.0247 C7H6N2S+ 1 150.0246 0.26
158.0713 C9H8N3+ 1 158.0713 0.29
162.0372 C9H8NS+ 1 162.0372 0.14
165.048 C8H9N2S+ 1 165.0481 -0.46
167.073 C12H9N+ 1 167.073 0.59
179.0731 C13H9N+ 1 179.073 0.67
180.0811 C13H10N+ 1 180.0808 1.91
192.0805 C14H10N+ 1 192.0808 -1.18
193.0889 C14H11N+ 1 193.0886 1.76
194.0963 C14H12N+ 1 194.0964 -0.65
195.0921 C13H11N2+ 1 195.0917 2.33
205.0766 C14H9N2+ 1 205.076 2.95
206.0836 C14H10N2+ 1 206.0838 -1.11
207.0684 C14H9NO+ 1 207.0679 2.44
219.0918 C15H11N2+ 1 219.0917 0.39
220.0868 C14H10N3+ 1 220.0869 -0.56
221.0948 C14H11N3+ 1 221.0947 0.32
236.1188 C15H14N3+ 2 236.1182 2.27
237.0485 C14H9N2S+ 1 237.0481 1.83
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
53.0023 1338497.8 3
63.0227 545210.3 1
64.0305 516022.9 1
65.0386 343570863.6 999
74.0059 6989498.8 20
74.9899 1757803.4 5
77.0385 1388429.5 4
79.0542 1077916.3 3
85.9695 4217613.8 12
91.0415 474815.1 1
91.0542 633145.8 1
92.0494 238627729.9 693
93.0571 4219915.4 12
95.0491 11171975.6 32
102.0464 1150363.4 3
103.0542 63636646.3 185
104.0495 6693484 19
105.0448 2566363 7
106.0526 1575175.6 4
107.0604 1474268 4
109.0762 426109.6 1
110.06 549923.8 1
116.0494 1610808.7 4
118.0525 2820935.3 8
118.0649 418234.1 1
119.0604 603927.2 1
120.0807 21066428 61
121.0106 1283199.1 3
123.0137 2880519.7 8
128.0495 570555.3 1
130.0653 1031095.3 2
131.0606 1591441.7 4
133.0633 2541692.7 7
133.076 5241165 15
134.0713 41865433.7 121
138.037 473785.3 1
146.0602 365737.7 1
150.0247 22254294 64
158.0713 2947979.4 8
162.0372 482309.1 1
165.048 2078617 6
167.073 473007.9 1
179.0731 1850863.7 5
180.0811 407671.2 1
192.0805 389406 1
193.0889 2147356.6 6
194.0963 2612646.3 7
195.0921 1309096.2 3
205.0766 1590868.9 4
206.0836 2297398.9 6
207.0684 1167170.4 3
219.0918 3068495.5 8
220.0868 3234098.7 9
221.0948 998451.4 2
236.1188 1753720.4 5
237.0485 1384208.6 4
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