MassBank Record: ET270105



 CBDZ-M; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET270105
RECORD_TITLE: CBDZ-M; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-01q9-0900000000-ff97bd9290fcb03174ec PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -1.21 57.0336 C3H5O+ 1 57.0335 1.04 59.0492 C3H7O+ 1 59.0491 0.32 65.0386 C5H5+ 1 65.0386 -0.08 80.0494 C5H6N+ 1 80.0495 -0.68 88.0758 C4H10NO+ 1 88.0757 1.14 92.0494 C6H6N+ 1 92.0495 -0.49 93.0572 C6H7N+ 1 93.0573 -1.36 105.0447 C6H5N2+ 1 105.0447 0.24 106.0527 C6H6N2+ 1 106.0525 0.98 107.0604 C6H7N2+ 1 107.0604 -0.07 110.0601 C6H8NO+ 1 110.06 0.1 117.0446 C7H5N2+ 1 117.0447 -0.92 121.0401 C6H5N2O+ 1 121.0396 3.47 125.0841 C7H11NO+ 1 125.0835 4.96 132.0556 C7H6N3+ 1 132.0556 0.1 133.0635 C7H7N3+ 1 133.0634 0.71 134.0712 C7H8N3+ 1 134.0713 -0.18 135.055 C7H7N2O+ 1 135.0553 -2.48 160.0506 C8H6N3O+ 1 160.0505 0.12 178.0612 C8H8N3O2+ 1 178.0611 0.55 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 56.0494 3527.5 2 57.0336 2070 1 59.0492 2664.6 1 65.0386 23801.7 14 80.0494 9267.8 5 88.0758 20171.6 12 92.0494 191059.6 117 93.0572 39965 24 105.0447 19609.6 12 106.0527 2755.1 1 107.0604 38693.3 23 110.0601 2836.7 1 117.0446 2433.7 1 121.0401 2386.7 1 125.0841 1867.6 1 132.0556 147581 90 133.0635 64320.6 39 134.0712 1621300 999 135.055 27676.3 17 160.0506 1077084.2 663 178.0612 29914 18 //