ACCESSION: MSBNK-Eawag-EQ305603
RECORD_TITLE: Fenamidone; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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: splash10-0006-9420000000-ffceb9695c60066af4fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.41
74.0058 C2H4NS+ 1 74.0059 -0.76
74.9899 C2H3OS+ 1 74.9899 -0.7
92.0494 C6H6N+ 1 92.0495 -0.82
93.0572 C6H7N+ 1 93.0573 -0.97
95.0491 C6H7O+ 1 95.0491 -0.54
103.0542 C8H7+ 1 103.0542 -0.26
104.0495 C7H6N+ 1 104.0495 -0.05
109.0759 C6H9N2+ 1 109.076 -0.96
110.0599 C6H8NO+ 1 110.06 -0.91
118.0524 C7H6N2+ 1 118.0525 -1.52
119.0603 C7H7N2+ 1 119.0604 -0.29
120.0807 C8H10N+ 1 120.0808 -0.63
124.0757 C7H10NO+ 1 124.0757 -0.16
131.0492 C9H7O+ 1 131.0491 0.37
133.0635 C7H7N3+ 1 133.0634 0.09
133.076 C8H9N2+ 1 133.076 -0.34
134.0712 C7H8N3+ 1 134.0713 -0.33
138.0371 C7H8NS+ 1 138.0372 -0.77
145.0761 C9H9N2+ 1 145.076 0.52
146.0601 C9H8NO+ 1 146.06 0.34
148.0756 C9H10NO+ 1 148.0757 -0.68
150.0247 C7H6N2S+ 1 150.0246 0.2
150.037 C8H8NS+ 1 150.0372 -0.98
151.0575 C9H11S+ 1 151.0576 -0.71
158.0713 C9H8N3+ 1 158.0713 0.04
161.0709 C9H9N2O+ 1 161.0709 -0.31
162.0371 C9H8NS+ 1 162.0372 -0.66
165.048 C8H9N2S+ 1 165.0481 -0.34
170.0962 C12H12N+ 1 170.0964 -1.56
179.0724 C13H9N+ 1 179.073 -2.85
189.0482 C10H9N2S+ 1 189.0481 0.34
193.0794 C10H13N2S+ 1 193.0794 0.18
194.0964 C14H12N+ 1 194.0964 0.02
195.0914 C13H11N2+ 1 195.0917 -1.56
205.043 C10H9N2OS+ 1 205.043 0.1
205.0795 C11H13N2S+ 1 205.0794 0.26
206.0836 C14H10N2+ 1 206.0838 -1.41
207.0677 C14H9NO+ 1 207.0679 -0.75
211.1229 C14H15N2+ 1 211.123 -0.31
219.0919 C15H11N2+ 1 219.0917 1.21
220.0991 C15H12N2+ 1 220.0995 -2.04
221.0742 C11H13N2OS+ 1 221.0743 -0.59
221.0949 C14H11N3+ 1 221.0947 0.46
221.1072 C15H13N2+ 1 221.1073 -0.56
222.0914 C15H12NO+ 1 222.0913 0.36
224.0942 C14H12N2O+ 1 224.0944 -0.78
236.1181 C15H14N3+ 1 236.1182 -0.4
237.0479 C14H9N2S+ 1 237.0481 -0.95
239.118 C15H15N2O+ 1 239.1179 0.38
252.0717 C15H12N2S+ 1 252.0716 0.35
264.1132 C16H14N3O+ 1 264.1131 0.27
267.0949 C16H15N2S+ 1 267.095 -0.51
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
65.0386 89722198.1 148
74.0058 9185979.9 15
74.9899 660424.3 1
92.0494 604967070.6 999
93.0572 1399373.1 2
95.0491 1232761.3 2
103.0542 96876766.8 159
104.0495 3659644.6 6
109.0759 3217226.9 5
110.0599 1118638.7 1
118.0524 1706581.3 2
119.0603 1624001 2
120.0807 42375732.6 69
124.0757 607083.5 1
131.0492 1124176.9 1
133.0635 2561550.9 4
133.076 16286922.8 26
134.0712 61267424.9 101
138.0371 4392759.7 7
145.0761 1743605 2
146.0601 1324845 2
148.0756 1642168 2
150.0247 14200825.4 23
150.037 2240503.7 3
151.0575 2567129.2 4
158.0713 8843108.5 14
161.0709 8761396.9 14
162.0371 1349684.2 2
165.048 41682060.6 68
170.0962 5604734.1 9
179.0724 683882.6 1
189.0482 1151005.2 1
193.0794 4260743.6 7
194.0964 15278470.7 25
195.0914 2374670.2 3
205.043 1504000.1 2
205.0795 761059 1
206.0836 2501574 4
207.0677 1651001.8 2
211.1229 15322401.4 25
219.0919 3577187.2 5
220.0991 2466855.2 4
221.0742 8307159.3 13
221.0949 7992354.5 13
221.1072 3219318.8 5
222.0914 7878056.6 13
224.0942 1142565.1 1
236.1181 154609045.3 255
237.0479 3212403.6 5
239.118 657428.8 1
252.0717 3101615.6 5
264.1132 2880631.3 4
267.0949 3800249.1 6
//