ACCESSION: MSBNK-Athens_Univ-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
//
