ACCESSION: MSBNK-Eawag_Additional_Specs-ET270102
RECORD_TITLE: CBDZ-M; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-06vi-0940000000-8c7066562409a23405d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 -1.11
  65.0387 C5H5+ 1 65.0386 1.44
  88.0392 C3H6NO2+ 1 88.0393 -1.36
  101.0597 C5H9O2+ 1 101.0597 0.17
  115.0753 C6H11O2+ 1 115.0754 -0.22
  122.0814 C4H12NO3+ 1 122.0812 1.97
  133.0637 C7H7N3+ 1 133.0634 1.97
  134.0712 C7H8N3+ 1 134.0713 -0.18
  149.0232 C8H5O3+ 1 149.0233 -1.06
  160.0506 C8H6N3O+ 1 160.0505 0.5
  162.1025 C9H12N3+ 1 162.1026 -0.55
  178.0612 C8H8N3O2+ 1 178.0611 0.29
  181.9874 C10NO3+ 1 181.9873 0.79
  206.0926 C10H12N3O2+ 1 206.0924 0.81
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  59.0491 2507.3 2
  65.0387 2050.9 1
  88.0392 1977.4 1
  101.0597 3953 3
  115.0753 19560.1 16
  122.0814 2274.2 1
  133.0637 1896.4 1
  134.0712 188959.6 155
  149.0232 8485 6
  160.0506 858665.1 707
  162.1025 2365.6 1
  178.0612 1211751.2 999
  181.9874 4415.1 3
  206.0926 1069842.6 882
//