ACCESSION: MSBNK-Eawag-EA281705
RECORD_TITLE: Cocaine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-001i-3900000000-5ff2f6c28b5db03035be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.1
67.0542 C5H7+ 1 67.0542 0.2
68.0495 C4H6N+ 1 68.0495 0.95
70.0653 C4H8N+ 1 70.0651 2.35
77.0386 C6H5+ 1 77.0386 0.17
79.0543 C6H7+ 1 79.0542 0.67
81.0699 C6H9+ 1 81.0699 0.04
82.0652 C5H8N+ 1 82.0651 0.78
83.073 C5H9N+ 1 83.073 0.95
91.0542 C7H7+ 1 91.0542 -0.07
93.0335 C6H5O+ 1 93.0335 0.42
93.07 C7H9+ 1 93.0699 1.11
94.065 C6H8N+ 1 94.0651 -1.55
96.0808 C6H10N+ 1 96.0808 0.04
97.0648 C6H9O+ 1 97.0648 0.09
105.0335 C7H5O+ 1 105.0335 0.08
107.0491 C7H7O+ 1 107.0491 -0.2
107.0727 C7H9N+ 1 107.073 -2.15
108.0809 C7H10N+ 1 108.0808 0.78
118.0415 C8H6O+ 1 118.0413 1.47
119.0491 C8H7O+ 1 119.0491 -0.09
122.0965 C8H12N+ 1 122.0964 0.28
125.0593 C7H9O2+ 1 125.0597 -3.09
132.0804 C9H10N+ 1 132.0808 -2.62
135.0683 C8H9NO+ 1 135.0679 3.14
150.0913 C9H12NO+ 1 150.0913 -0.14
151.0751 C9H11O2+ 1 151.0754 -1.63
154.0862 C8H12NO2+ 1 154.0863 -0.16
182.1176 C10H16NO2+ 1 182.1176 0.19
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
65.0386 73240.4 31
67.0542 14692.2 6
68.0495 68232.7 29
70.0653 23198.8 10
77.0386 100792.6 43
79.0543 49630.3 21
81.0699 34820.9 15
82.0652 1157966.4 501
83.073 116921.4 50
91.0542 309242.1 133
93.0335 93898.5 40
93.07 87776.4 37
94.065 58368.7 25
96.0808 86080.6 37
97.0648 25448.8 11
105.0335 1243645 538
107.0491 15534.1 6
107.0727 14664.5 6
108.0809 331440.7 143
118.0415 46148.8 19
119.0491 340088.8 147
122.0965 276094.2 119
125.0593 43415.1 18
132.0804 32105.7 13
135.0683 26432.6 11
150.0913 530899.7 229
151.0751 32081.4 13
154.0862 140269 60
182.1176 2308165.7 999
//
