ACCESSION: MSBNK-Athens_Univ-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
//
