MassBank Record: ET270106



 CBDZ-M; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 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 //