ACCESSION: MSBNK-Eawag_Additional_Specs-ET270108
RECORD_TITLE: CBDZ-M; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+
DATE: 2016.12.08
AUTHORS: Michael Stravs, Francesco Pomati, Juliane Hollender
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Michael Stravs @ Eawag
COMMENT: CONFIDENCE Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: ALGAE_TP_ID 2701

CH$NAME: CBDZ-M
CH$NAME: Lobendazole
CH$NAME: ethyl N-(1H-benzimidazol-2-yl)carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₁N₃O₂
CH$EXACT_MASS: 205.0851
CH$SMILES: O=C(NC1=NC2=CC=CC=C2N1)OCC
CH$IUPAC: InChI=1S/C10H11N3O2/c1-2-15-10(14)13-9-11-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3,(H2,11,12,13,14)
CH$LINK: CAS 6306-71-4
CH$LINK: KEGG D04754
CH$LINK: PUBCHEM CID:22752
CH$LINK: INCHIKEY OKOVSTKGUBOSTB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21329
CH$LINK: COMPTOX DTXSID70212390

AC$INSTRUMENT: Q-Exactive + Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13 at 0 min, 87/13 at 5 min, 5/95 at 20 min, 5/95 at 29 min, 87/13 at 29.5 min, 87/13 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.185 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 268.1907
MS$FOCUSED_ION: PRECURSOR_M/Z 206.0924
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 1.99.11

PK$SPLASH: splash10-014l-9200000000-87f1fc1018d48bb0a42c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.31
  51.0229 C4H3+ 1 51.0229 -1.01
  53.0021 C3HO+ 1 53.0022 -0.88
  53.0385 C4H5+ 1 53.0386 -0.52
  53.9973 C2NO+ 1 53.9974 -3.05
  63.0229 C5H3+ 1 63.0229 -0.6
  64.0182 C4H2N+ 1 64.0182 0.09
  65.0386 C5H5+ 1 65.0386 -0.2
  66.0464 C5H6+ 1 66.0464 0.24
  67.0418 C4H5N+ 1 67.0417 1.94
  78.0338 C5H4N+ 1 78.0338 -0.15
  79.0418 C5H5N+ 1 79.0417 1.87
  80.0494 C5H6N+ 1 80.0495 -0.68
  81.0335 C5H5O+ 1 81.0335 0
  90.0338 C6H4N+ 1 90.0338 0.05
  91.0417 C6H5N+ 1 91.0417 0.65
  92.0495 C6H6N+ 1 92.0495 -0.16
  93.0573 C6H7N+ 1 93.0573 -0.21
  96.0444 C5H6NO+ 1 96.0444 0.31
  105.0447 C6H5N2+ 1 105.0447 0.09
  106.0526 C6H6N2+ 1 106.0525 0.26
  107.0604 C6H7N2+ 1 107.0604 0.14
  108.0447 C6H6NO+ 1 108.0444 2.97
  110.0605 C6H8NO+ 1 110.06 4.12
  117.0448 C7H5N2+ 1 117.0447 0.78
  118.0526 C7H6N2+ 1 118.0525 0.16
  132.0556 C7H6N3+ 1 132.0556 -0.36
  133.0635 C7H7N3+ 1 133.0634 0.36
  134.0712 C7H8N3+ 1 134.0713 -0.18
  135.0554 C7H7N2O+ 1 135.0553 1.02
  160.0509 C8H6N3O+ 1 160.0505 2.4
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  50.015 3122.9 4
  51.0229 13301.7 17
  53.0021 8955.1 12
  53.0385 14991.1 20
  53.9973 2034.1 2
  63.0229 27931.6 37
  64.0182 13952.3 18
  65.0386 738526.9 999
  66.0464 21786.8 29
  67.0418 1899 2
  78.0338 32603.5 44
  79.0418 16009.2 21
  80.0494 126287.6 170
  81.0335 15290.9 20
  90.0338 115202.8 155
  91.0417 9330.6 12
  92.0495 226393.5 306
  93.0573 102657.2 138
  96.0444 9022.1 12
  105.0447 158330.8 214
  106.0526 16764.4 22
  107.0604 36280.6 49
  108.0447 3021.3 4
  110.0605 2252 3
  117.0448 7642 10
  118.0526 4344 5
  132.0556 30110.8 40
  133.0635 20684.3 27
  134.0712 39995 54
  135.0554 15726.2 21
  160.0509 8367.6 11
//