MassBank Record: AU161904

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Cocaine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU161904
RECORD_TITLE: Cocaine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1619

CH$NAME: Cocaine CH$NAME: methyl (1S,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H21NO4 CH$EXACT_MASS: 303.1470582 CH$SMILES: CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)OC CH$IUPAC: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 CH$LINK: CAS 50-36-2 CH$LINK: CHEBI 27958 CH$LINK: KEGG C01416 CH$LINK: PUBCHEM CID:446220 CH$LINK: INCHIKEY ZPUCINDJVBIVPJ-LJISPDSOSA-N CH$LINK: CHEMSPIDER 10194104 CH$LINK: COMPTOX DTXSID2038443
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 5.0 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 304.1545 MS$FOCUSED_ION: PRECURSOR_M/Z 304.1543 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-001i-0900000000-2dab4b98f61ec4ba2467 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 117.0568 C8H7N+ 2 117.0573 -4.69 118.0405 C8H6O+ 1 118.0413 -7.09 119.0482 C8H7O+ 1 119.0491 -7.99 120.0517 C3H8N2O3+ 1 120.0529 -10.1 122.0591 C7H8NO+ 2 122.06 -7.4 122.0955 C8H12N+ 2 122.0964 -7.36 123.0798 C8H11O+ 1 123.0804 -5.07 123.0988 C7[13]CH12N+ 1 123.1003 -12.77 125.0584 C7H9O2+ 1 125.0597 -10.45 150.0901 C9H12NO+ 2 150.0913 -8.22 151.0738 C9H11O2+ 1 151.0754 -10.32 151.0935 C8[13]CH12NO+ 1 151.0952 -11.6 154.0849 C8H12NO2+ 1 154.0863 -8.47 155.0884 C7[13]CH12NO2+ 1 155.0902 -11.1 164.1056 C7H16O4+ 2 164.1043 7.97 182.1166 C10H16NO2+ 1 182.1176 -5.1 183.1199 C14H15+ 1 183.1168 16.59 184.1219 C13[13]CH15+ 1 184.1207 6.3 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 117.0568 4996 9 118.0405 10724 20 119.0482 70332 136 120.0517 5204 10 122.0591 4316 8 122.0955 63892 124 123.0798 3156 6 123.0988 5340 10 125.0584 11448 22 150.0901 131708 256 151.0738 9468 18 151.0935 9540 18 154.0849 37528 73 155.0884 2800 5 164.1056 2876 5 182.1166 513364 999 183.1199 46064 89 184.1219 4880 9 //