ACCESSION: MSBNK-Eawag-EQ365905
RECORD_TITLE: Flubendazole; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 314.093
MS$FOCUSED_ION: PRECURSOR_M/Z 314.0935
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$SPLASH: splash10-00di-0910000000-7c691c36f94573a8c169
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.17
  51.0229 C4H3+ 1 51.0229 0.07
  53.0022 C3HO+ 1 53.0022 -0.77
  71.0292 C4H4F+ 1 71.0292 0.36
  73.0084 C3H2FO+ 1 73.0084 0.01
  74.015 C6H2+ 2 74.0151 -1.1
  75.0229 C6H3+ 2 75.0229 -0.49
  79.0178 C5H3O+ 2 79.0178 -0.01
  93.0335 C6H5O+ 2 93.0335 0.42
  95.0291 C6H4F+ 1 95.0292 -0.37
  99.0241 C5H4FO+ 1 99.0241 0.71
  104.0371 C6H4N2+ 1 104.0369 1.73
  105.0449 C6H5N2+ 1 105.0447 1.77
  111.0441 C6H7O2+ 2 111.0441 0.22
  113.0398 C6H6FO+ 1 113.0397 0.36
  123.0242 C7H4FO+ 1 123.0241 0.74
  123.0351 C6H4FN2+ 1 123.0353 -1.57
  124.0324 C7H5FO+ 1 124.0319 3.83
  130.0401 C7H4N3+ 1 130.04 0.59
  131.0239 C7H3N2O+ 1 131.024 -0.76
  131.048 C7H5N3+ 1 131.0478 1.23
  132.0558 C7H6N3+ 1 132.0556 1.49
  150.0664 C7H8N3O+ 1 150.0662 1.28
  158.0349 C8H4N3O+ 1 158.0349 0.33
  159.0428 C8H5N3O+ 1 159.0427 0.67
  160.0506 C8H6N3O+ 1 160.0505 0.57
  166.0654 C12H8N+ 1 166.0651 1.83
  174.0713 C11H9FN+ 1 174.0714 -0.02
  176.0455 C8H6N3O2+ 1 176.0455 0.15
  184.0559 C12H7FN+ 1 184.0557 0.85
  185.0636 C12H8FN+ 1 185.0635 0.38
  186.03 C9H4N3O2+ 1 186.0298 0.9
  186.0412 C8H4N5O+ 1 186.041 0.72
  191.0326 C8H5N3O3+ 1 191.0325 0.35
  199.0668 C12H8FN2+ 1 199.0666 0.94
  206.0715 C13H8N3+ 2 206.0713 1.05
  209.0512 C13H6FN2+ 1 209.051 0.94
  226.0776 C13H9FN3+ 1 226.0775 0.61
  227.0618 C13H8FN2O+ 1 227.0615 1.33
  236.0624 C14H7FN3+ 2 236.0619 2.15
  253.0649 C14H8FN3O+ 2 253.0646 1.1
  254.0726 C14H9FN3O+ 2 254.0724 0.64
  264.0569 C15H7FN3O+ 1 264.0568 0.54
  282.0675 C15H9FN3O2+ 1 282.0673 0.63
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  50.0151 2988602.8 6
  51.0229 1486921.9 3
  53.0022 606169.2 1
  71.0292 9988938 20
  73.0084 676025.2 1
  74.015 923174.5 1
  75.0229 8160714.5 16
  79.0178 3128236.8 6
  93.0335 2500626.2 5
  95.0291 9530044 19
  99.0241 2499233.5 5
  104.0371 636087 1
  105.0449 753370.6 1
  111.0441 811829.2 1
  113.0398 48823556 101
  123.0242 480929376 999
  123.0351 167163936 347
  124.0324 1409657.8 2
  130.0401 4248578.5 8
  131.0239 1019059.1 2
  131.048 2631804.8 5
  132.0558 1135941.2 2
  150.0664 1121268.1 2
  158.0349 861439.6 1
  159.0428 14295316 29
  160.0506 6419299 13
  166.0654 1160013.5 2
  174.0713 887078.6 1
  176.0455 847483.3 1
  184.0559 9294015 19
  185.0636 1334436.4 2
  186.03 10133506 21
  186.0412 9395986 19
  191.0326 5237788.5 10
  199.0668 3083300 6
  206.0715 627292.4 1
  209.0512 527209.6 1
  226.0776 8929683 18
  227.0618 546548.9 1
  236.0624 584830.6 1
  253.0649 637726.2 1
  254.0726 2775651 5
  264.0569 1642337.9 3
  282.0675 77827512 161
//