MassBank Record: SM853502



 Albendazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM853502
RECORD_TITLE: Albendazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8535

CH$NAME: Albendazole CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H15N3O2S CH$EXACT_MASS: 265.08850 CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: CHEBI 16664 CH$LINK: KEGG D00134 CH$LINK: PUBCHEM CID:2082 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 1998
AC$INSTRUMENT: Q Exactive Plus Orbitrap 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 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.275 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 266.0953 MS$FOCUSED_ION: PRECURSOR_M/Z 266.0958 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00lr-0190000000-e151fe2dd28c96284d59 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 159.0426 C8H5N3O+ 1 159.0427 -0.78 160.0503 C8H6N3O+ 1 160.0505 -1.33 164.0279 C7H6N3S+ 1 164.0277 0.97 179.0512 C8H9N3S+ 1 179.0512 -0.09 190.0067 C8H4N3OS+ 1 190.007 -1.53 191.0146 C8H5N3OS+ 1 191.0148 -0.94 192.0224 C8H6N3OS+ 1 192.0226 -0.84 205.0306 C9H7N3OS+ 1 205.0304 0.74 223.0406 C9H9N3O2S+ 1 223.041 -1.88 234.0694 C11H12N3OS+ 1 234.0696 -0.6 266.0957 C12H16N3O2S+ 1 266.0958 -0.46 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 159.0426 5237624 33 160.0503 353550.6 2 164.0279 353486.5 2 179.0512 175751.1 1 190.0067 339209.8 2 191.0146 23941056 152 192.0224 23605722 149 205.0306 240850.2 1 223.0406 888267.7 5 234.0694 157311888 999 266.0957 113499800 720 //