ACCESSION: MSBNK-Eawag_Additional_Specs-ET270109
RECORD_TITLE: CBDZ-M; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-014i-9000000000-e412660f242c7963a803
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -2.23
  51.0229 C4H3+ 1 51.0229 -0.48
  52.0307 C4H4+ 1 52.0308 -1.43
  53.0022 C3HO+ 1 53.0022 -0.73
  53.0386 C4H5+ 1 53.0386 -0.31
  53.9974 C2NO+ 1 53.9974 -1.35
  54.0339 C3H4N+ 1 54.0338 0.69
  62.0149 C5H2+ 1 62.0151 -2.49
  63.0229 C5H3+ 1 63.0229 -0.6
  64.0182 C4H2N+ 1 64.0182 -0.26
  65.0386 C5H5+ 1 65.0386 -0.2
  66.0464 C5H6+ 1 66.0464 -0.57
  78.0338 C5H4N+ 1 78.0338 -0.25
  79.0417 C5H5N+ 1 79.0417 0.23
  80.0495 C5H6N+ 1 80.0495 -0.3
  81.0335 C5H5O+ 1 81.0335 0.66
  90.0338 C6H4N+ 1 90.0338 0.05
  91.0418 C6H5N+ 1 91.0417 1.41
  92.0494 C6H6N+ 1 92.0495 -0.82
  93.0573 C6H7N+ 1 93.0573 0.44
  96.0444 C5H6NO+ 1 96.0444 0.55
  104.0344 C3H6NO3+ 1 104.0342 1.4
  105.0447 C6H5N2+ 1 105.0447 0.09
  106.0529 C6H6N2+ 1 106.0525 3.07
  107.0604 C6H7N2+ 1 107.0604 -0.14
  132.0557 C7H6N3+ 1 132.0556 0.68
  133.0641 C7H7N3+ 1 133.0634 4.95
  134.0712 C7H8N3+ 1 134.0713 -0.86
  135.0557 C7H7N2O+ 1 135.0553 2.94
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  50.015 11042.7 21
  51.0229 34687.4 66
  52.0307 16589.9 31
  53.0022 21387.6 40
  53.0386 28695 54
  53.9974 2420.8 4
  54.0339 2040 3
  62.0149 2887.4 5
  63.0229 48322.6 92
  64.0182 33210.8 63
  65.0386 522517.2 999
  66.0464 28695 54
  78.0338 50864.2 97
  79.0417 11391.4 21
  80.0495 85382.7 163
  81.0335 3589 6
  90.0338 57589.4 110
  91.0418 8239.8 15
  92.0494 58665.1 112
  93.0573 44394.5 84
  96.0444 9880.6 18
  104.0344 1703.9 3
  105.0447 79563.7 152
  106.0529 8074.5 15
  107.0604 6862.3 13
  132.0557 3308.6 6
  133.0641 2830.8 5
  134.0712 2402.3 4
  135.0557 2297.6 4
//