ACCESSION: MSBNK-Eawag-EQ305604
RECORD_TITLE: Fenamidone; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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: splash10-0006-9410000000-4bd1e8f0227d54b1d6ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.25
74.0058 C2H4NS+ 1 74.0059 -0.76
74.99 C2H3OS+ 1 74.9899 0.77
79.0542 C6H7+ 1 79.0542 -0.97
85.9694 C2NOS+ 1 85.9695 -0.71
92.0494 C6H6N+ 1 92.0495 -0.71
93.0572 C6H7N+ 1 93.0573 -1.08
95.049 C6H7O+ 1 95.0491 -1.7
103.0542 C8H7+ 1 103.0542 -0.26
104.0494 C7H6N+ 1 104.0495 -0.44
106.0651 C7H8N+ 1 106.0651 0.14
109.076 C6H9N2+ 1 109.076 0.05
110.06 C6H8NO+ 1 110.06 -0.55
118.0524 C7H6N2+ 1 118.0525 -1.52
118.0649 C8H8N+ 1 118.0651 -2.25
119.0603 C7H7N2+ 1 119.0604 -0.63
120.0807 C8H10N+ 1 120.0808 -0.8
123.0135 C6H5NS+ 1 123.0137 -1.56
130.0651 C9H8N+ 1 130.0651 -0.5
133.0634 C7H7N3+ 1 133.0634 -0.37
133.076 C8H9N2+ 1 133.076 -0.11
134.0712 C7H8N3+ 1 134.0713 -0.47
138.0371 C7H8NS+ 1 138.0372 -0.56
145.076 C9H9N2+ 1 145.076 -0.24
146.0598 C9H8NO+ 1 146.06 -1.58
147.0677 C9H9NO+ 1 147.0679 -0.85
148.0758 C9H10NO+ 1 148.0757 0.47
150.0246 C7H6N2S+ 1 150.0246 -0.2
150.0371 C8H8NS+ 1 150.0372 -0.51
151.0575 C9H11S+ 1 151.0576 -0.51
158.0713 C9H8N3+ 1 158.0713 0.04
161.0709 C9H9N2O+ 1 161.0709 -0.37
162.0372 C9H8NS+ 1 162.0372 0.27
165.0481 C8H9N2S+ 1 165.0481 -0.16
170.0964 C12H12N+ 1 170.0964 0.02
176.0402 C9H8N2S+ 1 176.0403 -0.17
193.0793 C10H13N2S+ 1 193.0794 -0.6
193.0879 C14H11N+ 1 193.0886 -3.84
194.0964 C14H12N+ 1 194.0964 -0.39
195.0916 C13H11N2+ 1 195.0917 -0.23
206.0841 C14H10N2+ 1 206.0838 1.21
207.0673 C14H9NO+ 1 207.0679 -2.92
211.1231 C14H15N2+ 1 211.123 0.59
219.0915 C15H11N2+ 1 219.0917 -0.8
221.0744 C11H13N2OS+ 1 221.0743 0.18
221.0947 C14H11N3+ 1 221.0947 -0.36
221.1072 C15H13N2+ 1 221.1073 -0.75
222.0913 C15H12NO+ 1 222.0913 -0.18
236.1181 C15H14N3+ 1 236.1182 -0.48
237.0481 C14H9N2S+ 1 237.0481 0.19
252.0716 C15H12N2S+ 1 252.0716 0.27
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
65.0386 166103386.3 287
74.0058 7192784.2 12
74.99 2351833.6 4
79.0542 617968.7 1
85.9694 1380801.8 2
92.0494 577646169.3 999
93.0572 1647936.9 2
95.049 1987692.6 3
103.0542 101639095.7 175
104.0494 6901006.3 11
106.0651 603440.9 1
109.076 2927770.7 5
110.06 1614501.9 2
118.0524 1370253.5 2
118.0649 1313661.8 2
119.0603 1445914.3 2
120.0807 47733014.3 82
123.0135 1109276.5 1
130.0651 1224634.4 2
133.0634 2641170.3 4
133.076 18719723.5 32
134.0712 80840629.9 139
138.0371 3974261.7 6
145.076 1796161.7 3
146.0598 2185362.9 3
147.0677 653476.4 1
148.0758 1851932 3
150.0246 22460793.5 38
150.0371 1698684.6 2
151.0575 1452818.3 2
158.0713 10788275.4 18
161.0709 5636716.4 9
162.0372 2460252.7 4
165.0481 24546864.8 42
170.0964 4081261.8 7
176.0402 634945.7 1
193.0793 2524601.4 4
193.0879 771794.4 1
194.0964 13243990.2 22
195.0916 2602388.5 4
206.0841 2502617.7 4
207.0673 2256744.6 3
211.1231 7759272.6 13
219.0915 5771584.5 9
221.0744 2861425.4 4
221.0947 7739096.4 13
221.1072 1388076.2 2
222.0913 3950200 6
236.1181 70192205.5 121
237.0481 3028240.3 5
252.0716 1322392.6 2
//
