ACCESSION: MSBNK-Eawag-EQ305605
RECORD_TITLE: Fenamidone; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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: splash10-00kf-9300000000-17e7fe5ecd9e8b49a1c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.41
74.0058 C2H4NS+ 1 74.0059 -0.63
74.9898 C2H3OS+ 1 74.9899 -2.03
77.0385 C6H5+ 1 77.0386 -1.38
79.0543 C6H7+ 1 79.0542 0.55
85.9694 C2NOS+ 1 85.9695 -0.94
91.0542 C7H7+ 1 91.0542 -0.4
92.0494 C6H6N+ 1 92.0495 -0.82
93.0571 C6H7N+ 1 93.0573 -1.73
95.0491 C6H7O+ 1 95.0491 -0.85
102.0466 C8H6+ 1 102.0464 1.85
103.0542 C8H7+ 1 103.0542 -0.36
104.0494 C7H6N+ 1 104.0495 -0.44
105.0447 C6H5N2+ 1 105.0447 -0.23
107.0604 C6H7N2+ 1 107.0604 0.14
109.076 C6H9N2+ 1 109.076 -0.32
110.0597 C6H8NO+ 1 110.06 -2.73
116.0495 C8H6N+ 1 116.0495 0.21
118.0524 C7H6N2+ 1 118.0525 -0.84
119.0604 C7H7N2+ 1 119.0604 -0.12
120.0807 C8H10N+ 1 120.0808 -0.63
121.0106 C7H5S+ 1 121.0106 -0.23
123.0137 C6H5NS+ 1 123.0137 -0.09
130.0651 C9H8N+ 1 130.0651 -0.2
131.0605 C8H7N2+ 1 131.0604 0.73
133.0634 C7H7N3+ 1 133.0634 -0.52
133.076 C8H9N2+ 1 133.076 -0.26
134.0712 C7H8N3+ 1 134.0713 -0.4
138.0373 C7H8NS+ 1 138.0372 0.97
145.0762 C9H9N2+ 1 145.076 0.93
146.06 C9H8NO+ 1 146.06 0
150.0246 C7H6N2S+ 1 150.0246 -0.2
151.0578 C9H11S+ 1 151.0576 1.21
158.0712 C9H8N3+ 1 158.0713 -0.53
161.0708 C9H9N2O+ 1 161.0709 -1.05
162.0372 C9H8NS+ 1 162.0372 -0.1
165.0481 C8H9N2S+ 1 165.0481 -0.1
170.0964 C12H12N+ 1 170.0964 -0.27
174.0247 C9H6N2S+ 1 174.0246 0.4
176.0403 C9H8N2S+ 1 176.0403 0
179.0731 C13H9N+ 1 179.073 0.61
180.0808 C13H10N+ 1 180.0808 0.3
193.0889 C14H11N+ 1 193.0886 1.55
194.0963 C14H12N+ 1 194.0964 -0.55
195.0915 C13H11N2+ 1 195.0917 -0.95
205.0761 C14H9N2+ 1 205.076 0.42
206.0834 C14H10N2+ 1 206.0838 -2.04
207.0678 C14H9NO+ 1 207.0679 -0.07
211.1234 C14H15N2+ 1 211.123 2.06
219.0917 C15H11N2+ 1 219.0917 0.25
220.0867 C14H10N3+ 1 220.0869 -0.93
221.0948 C14H11N3+ 1 221.0947 0.41
221.1062 C15H13N2+ 1 221.1073 -4.86
222.0913 C15H12NO+ 1 222.0913 -0.09
236.1182 C15H14N3+ 1 236.1182 -0.27
237.048 C14H9N2S+ 1 237.0481 -0.49
251.0638 C15H11N2S+ 1 251.0637 0.06
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
65.0386 305011095.5 676
74.0058 8126475.2 18
74.9898 2494251.3 5
77.0385 753327.3 1
79.0543 1182130.4 2
85.9694 3465944.8 7
91.0542 1297608.6 2
92.0494 450686372.8 999
93.0571 4895536.9 10
95.0491 6866761.3 15
102.0466 483400.2 1
103.0542 100571660.8 222
104.0494 8643379.7 19
105.0447 1358043.7 3
107.0604 633017.1 1
109.076 1888681.6 4
110.0597 1949448.1 4
116.0495 1331397.2 2
118.0524 3038219.9 6
119.0604 1437337.7 3
120.0807 39355006 87
121.0106 1066946.6 2
123.0137 2657863.6 5
130.0651 1516333.6 3
131.0605 1249824.9 2
133.0634 1597685.1 3
133.076 12835680.2 28
134.0712 77354247.7 171
138.0373 1538040.3 3
145.0762 754484.2 1
146.06 2334092.4 5
150.0246 28615503.1 63
151.0578 486620 1
158.0712 8799805.5 19
161.0708 2051594.8 4
162.0372 881547.1 1
165.0481 8801488.7 19
170.0964 1807200.4 4
174.0247 493451.7 1
176.0403 473438.9 1
179.0731 1491124.6 3
180.0808 1121562.3 2
193.0889 2047608.7 4
194.0963 8461481.5 18
195.0915 2733961.1 6
205.0761 621000 1
206.0834 2383606.5 5
207.0678 2879961.6 6
211.1234 481820.6 1
219.0917 4695428.8 10
220.0867 3075716.8 6
221.0948 4118582.9 9
221.1062 718180.9 1
222.0913 498863.4 1
236.1182 14730905.7 32
237.048 3049776.7 6
251.0638 1186753 2
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