MassBank Record: ET270102



 CBDZ-M; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
PUBLICATION: 
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$LINK: CHEMSPIDER 21329
AC$INSTRUMENT: Q-Exactive + Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 //