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MassBank Record: MSBNK-Eawag-EQ365957

Flubendazole; LC-ESI-QFT; MS2; CE: 120; R=35000; [M-H]-

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

ACCESSION: MSBNK-Eawag-EQ365957
RECORD_TITLE: Flubendazole; LC-ESI-QFT; MS2; CE: 120; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3659

CH$NAME: Flubendazole
CH$NAME: Methyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H12FN3O3
CH$EXACT_MASS: 313.08627
CH$SMILES: COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=C(C=C3)F
CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)
CH$LINK: CAS 31430-15-6
CH$LINK: CHEBI 77095
CH$LINK: PUBCHEM CID:35802
CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 32932
CH$LINK: COMPTOX DTXSID8023058

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 8.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 280.0527
MS$FOCUSED_ION: PRECURSOR_M/Z 312.079
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$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$SPLASH: splash10-05r0-0900000000-d4077a92136d65ecbee6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -0.25
  64.0068 C3N2- 1 64.0067 1.77
  64.0194 C4H2N- 1 64.0193 1.21
  65.0146 C3HN2- 1 65.0145 1.82
  65.9986 C3NO- 1 65.9985 0.8
  68.0017 C2N2O- 1 68.0016 1.01
  74.0039 C5N- 1 74.0036 3.34
  86.0036 C6N- 1 86.0036 0.09
  87.0115 C6HN- 1 87.0114 0.83
  88.0068 C5N2- 1 88.0067 0.95
  88.0194 C6H2N- 1 88.0193 1.33
  89.0146 C5HN2- 1 89.0145 1.22
  90.0224 C5H2N2- 1 90.0223 1.04
  91.0064 C5HNO- 1 91.0064 0.85
  92.0255 C4H2N3- 1 92.0254 1.41
  93.0095 C4HN2O- 1 93.0094 0.69
  93.0221 C5H3NO- 1 93.022 1.16
  95.0252 C4H3N2O- 1 95.0251 0.99
  101.0146 C6HN2- 1 101.0145 0.38
  102.0225 C6H2N2- 1 102.0223 1.21
  103.0176 C5HN3- 1 103.0176 0.04
  105.0332 C5H3N3- 1 105.0332 -0.63
  106.0174 C5H2N2O- 1 106.0173 1.03
  113.0148 C7HN2- 1 113.0145 2.02
  114.0225 C7H2N2- 1 114.0223 1.17
  115.0303 C7H3N2- 1 115.0302 1.55
  118.0173 C6H2N2O- 1 118.0173 0.5
  120.0091 C6H2NO2- 1 120.0091 -0.18
  128.0254 C7H2N3- 1 128.0254 -0.01
  129.0334 C7H3N3- 1 129.0332 1.58
  130.0174 C7H2N2O- 1 130.0173 1.22
  132.0205 C6H2N3O- 1 132.0203 0.87
  133.0283 C6H3N3O- 1 133.0282 1.2
  136.0154 C5H2N3O2- 1 136.0152 1.25
  145.0285 C7H3N3O- 1 145.0282 2.27
  147.0202 C7H3N2O2- 1 147.02 1.49
  149.0233 C6H3N3O2- 1 149.0231 1.38
  156.0206 C8H2N3O- 1 156.0203 1.95
  157.0283 C8H3N3O- 1 157.0282 1.21
  158.0361 C8H4N3O- 1 158.036 1.04
  160.0155 C7H2N3O2- 1 160.0152 1.69
  173.0232 C8H3N3O2- 1 173.0231 0.49
  210.0363 C13H5FNO- 1 210.0361 1.21
  224.04 C13H5FN2O- 1 224.0391 3.71
  235.0311 C14H4FN2O- 1 235.0313 -0.74
  278.0375 C15H5FN3O2- 1 278.0371 1.34
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  50.0036 53111.9 25
  64.0068 12590 6
  64.0194 83315 40
  65.0146 77298.7 37
  65.9986 48759.8 23
  68.0017 10269.9 4
  74.0039 46394.8 22
  86.0036 7183.6 3
  87.0115 100630.2 48
  88.0068 32235.2 15
  88.0194 73316.4 35
  89.0146 47449.6 22
  90.0224 53290.8 25
  91.0064 13595.1 6
  92.0255 24303.5 11
  93.0095 9754.4 4
  93.0221 7324.9 3
  95.0252 61732.2 29
  101.0146 45464.7 21
  102.0225 232154.8 112
  103.0176 37705.8 18
  105.0332 14345.7 6
  106.0174 204332.8 98
  113.0148 98716 47
  114.0225 73245.9 35
  115.0303 1284932 620
  118.0173 9345.5 4
  120.0091 7907.8 3
  128.0254 9480.2 4
  129.0334 2070169.6 999
  130.0174 45128 21
  132.0205 29425.8 14
  133.0283 695681.6 335
  136.0154 36838.9 17
  145.0285 43369.8 20
  147.0202 32188.1 15
  149.0233 114291.1 55
  156.0206 295995.2 142
  157.0283 1453878.4 701
  158.0361 60193.6 29
  160.0155 313394.4 151
  173.0232 128451.5 61
  210.0363 7718.9 3
  224.04 7850.2 3
  235.0311 9330.3 4
  278.0375 13308.6 6
//

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