MassBank Record: ET270108



 CBDZ-M; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 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 //