MassBank Record: AU161905



 Cocaine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU161905
RECORD_TITLE: Cocaine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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$FOCUSED_ION: BASE_PEAK 304.1549 MS$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$SPLASH: splash10-0fz9-0900000000-b3c61e257fbaf700b52b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0555 C9H7+ 1 115.0542 11.3 117.0566 C8H7N+ 2 117.0573 -6.21 118.0406 C8H6O+ 1 118.0413 -6.46 118.0641 C8H8N+ 2 118.0651 -9.06 119.0482 C8H7O+ 1 119.0491 -8.14 120.0513 C3H8N2O3+ 1 120.0529 -14.09 120.0799 C8H10N+ 2 120.0808 -7.58 121.0643 C8H9O+ 1 121.0648 -4.1 121.0877 C8H11N+ 2 121.0886 -7.73 122.0592 C7H8NO+ 2 122.06 -6.96 122.0953 C8H12N+ 2 122.0964 -8.87 123.0629 C4H11O4+ 1 123.0652 -18.65 123.0792 C8H11O+ 1 123.0804 -9.83 123.0992 C7[13]CH12N+ 1 123.1003 -9.53 124.0758 C7H10NO+ 2 124.0757 1.09 125.0585 C7H9O2+ 1 125.0597 -9.99 126.0626 C2H10N2O4+ 1 126.0635 -6.86 128.0716 C6H10NO2+ 1 128.0706 7.8 130.064 C9H8N+ 2 130.0651 -8.64 131.0707 C6H11O3+ 2 131.0703 3.08 132.0798 C9H10N+ 2 132.0808 -7.26 133.0654 C9H9O+ 1 133.0648 4.86 133.0861 C6H13O3+ 2 133.0859 1.05 134.059 C8H8NO+ 2 134.06 -7.62 135.0666 C8H9NO+ 2 135.0679 -9.71 136.0706 C7[13]CH9NO+ 1 136.0718 -8.53 138.0541 C7H8NO2+ 1 138.055 -6.01 139.0634 C7H9NO2+ 1 139.0628 4.21 148.0757 C9H10NO+ 2 148.0757 0.34 149.0831 C9H11NO+ 2 149.0835 -2.97 150.0901 C9H12NO+ 2 150.0913 -8.34 151.0736 C9H11O2+ 1 151.0754 -11.51 151.0936 C8[13]CH12NO+ 1 151.0952 -10.69 152.0694 C8H10NO2+ 1 152.0706 -8 154.085 C8H12NO2+ 1 154.0863 -8.03 155.0886 C7[13]CH12NO2+ 1 155.0902 -9.82 164.106 C10H14NO+ 2 164.107 -6.09 167.0911 C9H13NO2+ 1 167.0941 -17.91 180.1017 C10H14NO2+ 1 180.1019 -1.08 182.1164 C10H16NO2+ 1 182.1176 -6.11 183.1199 C9[13]CH16NO2+ 1 183.1215 -8.65 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 115.0555 412 9 117.0566 4760 110 118.0406 7040 163 118.0641 1896 44 119.0482 29316 681 120.0513 2620 60 120.0799 2316 53 121.0643 1200 27 121.0877 1308 30 122.0592 4764 110 122.0953 24928 579 123.0629 472 10 123.0792 1952 45 123.0992 2952 68 124.0758 496 11 125.0585 4400 102 126.0626 472 10 128.0716 300 6 130.064 1284 29 131.0707 880 20 132.0798 5256 122 133.0654 476 11 133.0861 928 21 134.059 3356 78 135.0666 14664 341 136.0706 1352 31 138.0541 1260 29 139.0634 372 8 148.0757 1108 25 149.0831 904 21 150.0901 26464 615 151.0736 1848 42 151.0936 2920 67 152.0694 2872 66 154.085 16284 378 155.0886 1456 33 164.106 808 18 167.0911 508 11 180.1017 680 15 182.1164 42944 999 183.1199 4912 114 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)