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MassBank Record: MSBNK-Eawag-EQ305602

Fenamidone; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ305602
RECORD_TITLE: Fenamidone; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-000f-8590000000-cbf8ef4a477ff86d4970
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.41
  74.0058 C2H4NS+ 1 74.0059 -0.9
  77.0384 C6H5+ 1 77.0386 -2.55
  91.0324 C2H7N2S+ 1 91.0324 -0.94
  92.0494 C6H6N+ 1 92.0495 -0.6
  103.0542 C8H7+ 1 103.0542 -0.26
  105.0333 C7H5O+ 1 105.0335 -1.73
  109.076 C6H9N2+ 1 109.076 0.14
  120.0807 C8H10N+ 1 120.0808 -0.63
  131.0491 C9H7O+ 1 131.0491 -0.24
  133.0635 C7H7N3+ 1 133.0634 0.16
  133.076 C8H9N2+ 1 133.076 -0.26
  134.0712 C7H8N3+ 1 134.0713 -0.55
  138.0371 C7H8NS+ 1 138.0372 -0.7
  143.0274 C5H7N2OS+ 1 143.0274 0.49
  146.0599 C9H8NO+ 1 146.06 -0.89
  148.0756 C9H10NO+ 1 148.0757 -0.48
  150.0242 C7H6N2S+ 1 150.0246 -2.47
  150.0373 C8H8NS+ 1 150.0372 0.36
  151.0574 C9H11S+ 1 151.0576 -0.98
  158.0714 C9H8N3+ 1 158.0713 0.86
  161.0709 C9H9N2O+ 1 161.0709 -0.18
  165.0481 C8H9N2S+ 1 165.0481 -0.16
  170.0963 C12H12N+ 1 170.0964 -0.68
  191.0635 C10H11N2S+ 1 191.0637 -1.08
  193.0794 C10H13N2S+ 1 193.0794 -0.13
  194.0964 C14H12N+ 1 194.0964 -0.03
  195.0917 C13H11N2+ 1 195.0917 0.08
  205.0432 C10H9N2OS+ 1 205.043 0.93
  205.0796 C11H13N2S+ 1 205.0794 1.24
  211.1229 C14H15N2+ 1 211.123 -0.17
  219.0585 C11H11N2OS+ 1 219.0587 -0.64
  219.0914 C15H11N2+ 1 219.0917 -1.12
  220.0997 C15H12N2+ 1 220.0995 0.82
  221.0743 C11H13N2OS+ 1 221.0743 -0.18
  221.095 C14H11N3+ 2 221.0947 1.14
  221.1074 C15H13N2+ 1 221.1073 0.16
  222.0914 C15H12NO+ 1 222.0913 0.09
  222.1144 C15H14N2+ 1 222.1151 -3.38
  224.0944 C14H12N2O+ 1 224.0944 -0.2
  236.1182 C15H14N3+ 1 236.1182 -0.23
  237.0483 C14H9N2S+ 1 237.0481 0.9
  239.1178 C15H15N2O+ 1 239.1179 -0.54
  252.0714 C15H12N2S+ 1 252.0716 -0.64
  264.1131 C16H14N3O+ 1 264.1131 -0.07
  265.1209 C16H15N3O+ 1 265.121 -0.35
  267.095 C16H15N2S+ 1 267.095 -0.28
  280.0656 C16H12N2OS+ 1 280.0665 -3.27
  284.122 C16H18N3S+ 1 284.1216 1.5
  295.0901 C17H15N2OS+ 1 295.09 0.44
  312.1167 C17H18N3OS+ 1 312.1165 0.55
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  65.0386 26654285 56
  74.0058 6985641.7 14
  77.0384 944112 2
  91.0324 1175384.6 2
  92.0494 469321816.9 999
  103.0542 96010493.1 204
  105.0333 660954.7 1
  109.076 486926.3 1
  120.0807 31439941.2 66
  131.0491 8841333.7 18
  133.0635 2647212.3 5
  133.076 4594292.7 9
  134.0712 13964583.8 29
  138.0371 4375444.1 9
  143.0274 5074823.8 10
  146.0599 1446470.7 3
  148.0756 1790634.3 3
  150.0242 2220689.7 4
  150.0373 766526.7 1
  151.0574 2312368.3 4
  158.0714 1511672.3 3
  161.0709 19308203.8 41
  165.0481 69505426 147
  170.0963 7123435.8 15
  191.0635 3086751.2 6
  193.0794 4107011.5 8
  194.0964 10721960.7 22
  195.0917 1898171.8 4
  205.0432 524987.3 1
  205.0796 2008247.7 4
  211.1229 33594423.1 71
  219.0585 2264464.6 4
  219.0914 1588035.8 3
  220.0997 1731769.9 3
  221.0743 15447297.5 32
  221.095 2302710 4
  221.1074 9181265.4 19
  222.0914 17199400 36
  222.1144 1949217.9 4
  224.0944 1278910.9 2
  236.1182 364766602.2 776
  237.0483 632582.9 1
  239.1178 15928598.7 33
  252.0714 2301841.5 4
  264.1131 19300278.9 41
  265.1209 2515830.9 5
  267.095 19998538.6 42
  280.0656 630324.6 1
  284.122 1025760.8 2
  295.0901 2135814 4
  312.1167 5712922.3 12
//

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