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MassBank Record: MSBNK-Eawag-EQ365955

Flubendazole; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-

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

ACCESSION: MSBNK-Eawag-EQ365955
RECORD_TITLE: Flubendazole; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 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$SPLASH: splash10-053r-0980000000-5c0aa3b4d38bcd6fb12c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -0.65
  64.0067 C3N2- 1 64.0067 0.83
  65.0146 C3HN2- 1 65.0145 1.82
  65.9986 C3NO- 1 65.9985 1.71
  68.0017 C2N2O- 1 68.0016 1.45
  68.0143 C3H2NO- 1 68.0142 2.1
  87.0116 C6HN- 1 87.0114 1.52
  89.0147 C5HN2- 1 89.0145 1.89
  90.0225 C5H2N2- 1 90.0223 1.48
  91.0063 C5HNO- 1 91.0064 -1.12
  92.0255 C4H2N3- 1 92.0254 1.08
  93.0095 C4HN2O- 1 93.0094 1.12
  95.0252 C4H3N2O- 1 95.0251 1.3
  102.0224 C6H2N2- 1 102.0223 0.82
  105.0334 C5H3N3- 1 105.0332 1.28
  106.0174 C5H2N2O- 1 106.0173 1.21
  114.0225 C7H2N2- 1 114.0223 1.34
  115.0303 C7H3N2- 1 115.0302 1.2
  116.0258 C6H2N3- 1 116.0254 2.84
  117.0096 C6HN2O- 1 117.0094 1.4
  118.0176 C6H2N2O- 1 118.0173 2.7
  120.0092 C6H2NO2- 1 120.0091 0.98
  129.0334 C7H3N3- 1 129.0332 1.51
  130.0172 C7H2N2O- 1 130.0173 -0.7
  132.0205 C6H2N3O- 1 132.0203 1.32
  133.0283 C6H3N3O- 1 133.0282 1.13
  134.0122 C6H2N2O2- 1 134.0122 -0.04
  136.0153 C5H2N3O2- 1 136.0152 0.07
  145.0284 C7H3N3O- 1 145.0282 1.51
  147.0203 C7H3N2O2- 1 147.02 1.83
  148.0151 C6H2N3O2- 1 148.0152 -0.81
  149.0232 C6H3N3O2- 1 149.0231 1.11
  156.0206 C8H2N3O- 1 156.0203 1.95
  157.0284 C8H3N3O- 1 157.0282 1.53
  158.0362 C8H4N3O- 1 158.036 1.55
  160.0155 C7H2N3O2- 1 160.0152 1.38
  161.0233 C7H3N3O2- 1 161.0231 1.15
  173.0232 C8H3N3O2- 1 173.0231 1.01
  186.0311 C9H4N3O2- 1 186.0309 0.86
  188.0103 C8H2N3O3- 1 188.0102 0.93
  207.0367 C13H4FN2- 1 207.0364 1.3
  209.0524 C13H6FN2- 1 209.052 1.87
  210.0363 C13H5FNO- 1 210.0361 0.93
  217.0409 C11H6FN2O2- 2 217.0419 -4.47
  223.0555 C13H6FN3- 2 223.0551 1.82
  224.0392 C13H5FN2O- 1 224.0391 0.31
  225.0471 C13H6FN2O- 1 225.047 0.51
  231.0442 C14H5N3O- 3 231.0438 1.56
  232.0521 C14H6N3O- 3 232.0516 1.96
  233.0358 C14H5N2O2- 2 233.0357 0.55
  234.0474 C14H5FN3- 1 234.0473 0.39
  235.0317 C14H4FN2O- 1 235.0313 1.73
  236.0635 C14H7FN3- 2 236.0629 2.55
  237.0473 C14H6FN2O- 1 237.047 1.63
  242.0362 C15H4N3O- 2 242.036 0.85
  251.0504 C14H6FN3O- 2 251.05 1.4
  252.0345 C14H5FN2O2- 1 252.0341 1.97
  252.058 C16H9FO2- 2 252.0592 -4.75
  253.0423 C14H6FN2O2- 1 253.0419 1.5
  260.0469 C15H6N3O2- 2 260.0466 1.23
  262.0426 C15H5FN3O- 1 262.0422 1.59
  263.05 C15H6FN3O- 1 263.05 -0.18
  278.0374 C15H5FN3O2- 1 278.0371 1.12
  279.0455 C15H6FN3O2- 1 279.045 1.85
  280.0533 C15H7FN3O2- 1 280.0528 1.79
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  50.0036 16150.6 1
  64.0067 30196.4 3
  65.0146 127756.5 13
  65.9986 123390.4 12
  68.0017 29365.4 3
  68.0143 12406.6 1
  87.0116 10820.5 1
  89.0147 36489.6 3
  90.0225 107789.1 11
  91.0063 15904.3 1
  92.0255 120147.7 12
  93.0095 31533.6 3
  95.0252 162411.5 16
  102.0224 45208.6 4
  105.0334 59793.8 6
  106.0174 721685.2 74
  114.0225 44179.9 4
  115.0303 70360.1 7
  116.0258 11617.1 1
  117.0096 12690.3 1
  118.0176 38567 3
  120.0092 40335.5 4
  129.0334 1771580.8 182
  130.0172 14055.7 1
  132.0205 103940.9 10
  133.0283 2098868.2 216
  134.0122 70837.9 7
  136.0153 44532.8 4
  145.0284 93454.5 9
  147.0203 113169.2 11
  148.0151 11564.7 1
  149.0232 262084.9 27
  156.0206 445668.7 45
  157.0284 5919133 610
  158.0362 228429.5 23
  160.0155 1086278.6 111
  161.0233 25872.5 2
  173.0232 393907.8 40
  186.0311 32949.1 3
  188.0103 15706.6 1
  207.0367 11036.4 1
  209.0524 71390 7
  210.0363 172101.6 17
  217.0409 16282.8 1
  223.0555 41073.6 4
  224.0392 71773.8 7
  225.0471 14159 1
  231.0442 16570.7 1
  232.0521 75533.5 7
  233.0358 27725 2
  234.0474 51123.2 5
  235.0317 54750.9 5
  236.0635 14907.7 1
  237.0473 477134.2 49
  242.0362 32566.6 3
  251.0504 235514.3 24
  252.0345 39003.8 4
  252.058 74445.9 7
  253.0423 243246.6 25
  260.0469 230285.3 23
  262.0426 101426.2 10
  263.05 50187.2 5
  278.0374 466763.9 48
  279.0455 36946.8 3
  280.0533 9689530 999
//

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