ACCESSION: MSBNK-Eawag_Additional_Specs-ET270106
RECORD_TITLE: CBDZ-M; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-001i-2900000000-96236032b91a0a7abf35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.2
  66.0422 H6N2O2+ 1 66.0424 -2.74
  80.0494 C5H6N+ 1 80.0495 -0.96
  88.0756 C4H10NO+ 1 88.0757 -0.77
  90.034 C6H4N+ 1 90.0338 1.66
  91.0542 C7H7+ 1 91.0542 -0.05
  92.0495 C6H6N+ 1 92.0495 -0.16
  93.0573 C6H7N+ 1 93.0573 0.2
  105.0447 C6H5N2+ 1 105.0447 0.09
  106.0526 C6H6N2+ 1 106.0525 0.84
  107.0603 C6H7N2+ 1 107.0604 -0.28
  110.06 C6H8NO+ 1 110.06 -0.24
  117.0449 C7H5N2+ 1 117.0447 1.36
  117.0573 C8H7N+ 1 117.0573 0.36
  124.0758 C7H10NO+ 1 124.0757 0.79
  125.0703 C6H9N2O+ 1 125.0709 -4.84
  132.0557 C7H6N3+ 1 132.0556 0.45
  133.0635 C7H7N3+ 1 133.0634 0.59
  134.0713 C7H8N3+ 1 134.0713 0.05
  135.0552 C7H7N2O+ 1 135.0553 -0.67
  160.0506 C8H6N3O+ 1 160.0505 0.4
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  65.0386 127142 109
  66.0422 2512.9 2
  80.0494 29998.2 25
  88.0756 12509.4 10
  90.034 23059.9 19
  91.0542 2279.7 1
  92.0495 480317.4 414
  93.0573 76970.7 66
  105.0447 90130.6 77
  106.0526 7362.3 6
  107.0603 81690.7 70
  110.06 6811.5 5
  117.0449 10035.2 8
  117.0573 1864.8 1
  124.0758 2234.1 1
  125.0703 1693 1
  132.0557 277999.5 239
  133.0635 80457.3 69
  134.0713 1158053 999
  135.0552 60972.5 52
  160.0506 660576.1 569
//