ACCESSION: MSBNK-Eawag-EA281707
RECORD_TITLE: Cocaine; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2817
CH$NAME: Cocaine
CH$NAME: (1S,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid methyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H21NO4
CH$EXACT_MASS: 303.1471
CH$SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 304.1557
MS$FOCUSED_ION: PRECURSOR_M/Z 304.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0a5c-9500000000-0fcf099229f148719078
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0573 C3H7N+ 1 57.0573 -0.54
65.0386 C5H5+ 1 65.0386 -0.1
67.0418 C4H5N+ 1 67.0417 2.08
67.0542 C5H7+ 1 67.0542 -0.55
68.0495 C4H6N+ 1 68.0495 0.21
70.0652 C4H8N+ 1 70.0651 0.49
77.0386 C6H5+ 1 77.0386 -0.09
79.0542 C6H7+ 1 79.0542 0.3
81.0572 C5H7N+ 1 81.0573 -0.99
81.0699 C6H9+ 1 81.0699 0.16
82.0652 C5H8N+ 1 82.0651 0.3
83.073 C5H9N+ 1 83.073 0.23
91.0542 C7H7+ 1 91.0542 -0.29
93.0334 C6H5O+ 1 93.0335 -0.98
93.0697 C7H9+ 1 93.0699 -1.79
94.0651 C6H8N+ 1 94.0651 -0.38
95.0492 C6H7O+ 1 95.0491 0.2
96.0807 C6H10N+ 1 96.0808 -0.58
97.0647 C6H9O+ 1 97.0648 -0.84
105.0335 C7H5O+ 1 105.0335 -0.2
105.0447 C6H5N2+ 1 105.0447 0.05
106.0654 C7H8N+ 1 106.0651 2.21
107.0731 C7H9N+ 1 107.073 1.86
108.0807 C7H10N+ 1 108.0808 -0.42
109.065 C7H9O+ 1 109.0648 1.91
117.0573 C8H7N+ 1 117.0573 -0.01
118.0409 C8H6O+ 1 118.0413 -3.78
119.0491 C8H7O+ 1 119.0491 -0.51
122.0604 C7H8NO+ 1 122.06 3.27
122.0963 C8H12N+ 1 122.0964 -1.03
123.0805 C8H11O+ 1 123.0804 0.72
125.0603 C7H9O2+ 1 125.0597 4.83
132.0809 C9H10N+ 1 132.0808 1.24
135.0681 C8H9NO+ 1 135.0679 1.66
150.0914 C9H12NO+ 1 150.0913 0.4
154.0863 C8H12NO2+ 1 154.0863 0.23
182.1178 C10H16NO2+ 1 182.1176 1.07
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
57.0573 13928.8 14
65.0386 160487.1 168
67.0418 22128.1 23
67.0542 43686.2 45
68.0495 175259.8 183
70.0652 48359.4 50
77.0386 506985.6 531
79.0542 107366.8 112
81.0572 13168.8 13
81.0699 53572.5 56
82.0652 843184.9 883
83.073 185194.6 193
91.0542 421185.6 441
93.0334 124481.6 130
93.0697 40943.6 42
94.0651 165575.7 173
95.0492 62890.6 65
96.0807 76044.5 79
97.0647 75841.3 79
105.0335 953740.9 999
105.0447 159420.4 166
106.0654 12953.7 13
107.0731 30010.2 31
108.0807 119347.3 125
109.065 15642.3 16
117.0573 14871.1 15
118.0409 27568 28
119.0491 153020.8 160
122.0604 15107.4 15
122.0963 107448.8 112
123.0805 13978.1 14
125.0603 14804.5 15
132.0809 11900 12
135.0681 36218.3 37
150.0914 45497.1 47
154.0863 18720.7 19
182.1178 46180.4 48
//
