ACCESSION: MSBNK-Eawag-EA281706
RECORD_TITLE: Cocaine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-053r-8900000000-e597f9f6f5014d501e62
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 1.44
67.0545 C5H7+ 1 67.0542 3.63
68.0495 C4H6N+ 1 68.0495 0.51
70.0654 C4H8N+ 1 70.0651 3.34
77.0387 C6H5+ 1 77.0386 1.73
79.0543 C6H7+ 1 79.0542 1.05
81.07 C6H9+ 1 81.0699 1.4
82.0653 C5H8N+ 1 82.0651 1.51
83.073 C5H9N+ 1 83.073 1.07
84.0441 C4H6NO+ 1 84.0444 -2.98
91.0543 C7H7+ 1 91.0542 0.59
93.0336 C6H5O+ 1 93.0335 0.74
93.07 C7H9+ 1 93.0699 0.79
94.0652 C6H8N+ 1 94.0651 0.58
95.0492 C6H7O+ 1 95.0491 0.41
96.0808 C6H10N+ 1 96.0808 0.56
97.0648 C6H9O+ 1 97.0648 0.4
105.0336 C7H5O+ 1 105.0335 0.85
105.0449 C6H5N2+ 1 105.0447 1.86
107.0731 C7H9N+ 1 107.073 1.67
108.0809 C7H10N+ 1 108.0808 0.96
114.0912 C6H12NO+ 1 114.0913 -1.41
117.0571 C8H7N+ 1 117.0573 -1.97
118.0414 C8H6O+ 1 118.0413 0.71
119.0492 C8H7O+ 1 119.0491 0.24
120.0806 C8H10N+ 1 120.0808 -1.71
122.0599 C7H8NO+ 1 122.06 -0.82
122.0965 C8H12N+ 1 122.0964 0.44
125.06 C7H9O2+ 1 125.0597 1.95
132.0809 C9H10N+ 1 132.0808 1.17
135.068 C8H9NO+ 1 135.0679 0.77
150.0915 C9H12NO+ 1 150.0913 0.86
154.0864 C8H12NO2+ 1 154.0863 1.14
182.1177 C10H16NO2+ 1 182.1176 0.8
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
65.0387 120704.5 98
67.0545 17663.2 14
68.0495 132660 107
70.0654 33686.7 27
77.0387 261142.4 212
79.0543 101915.7 82
81.07 54520.5 44
82.0653 1039102 845
83.073 174855.8 142
84.0441 14341 11
91.0543 420560 342
93.0336 166719.9 135
93.07 68931.1 56
94.0652 126907.6 103
95.0492 33734.4 27
96.0808 85048.2 69
97.0648 84866.8 69
105.0336 1227115.5 999
105.0449 78171.9 63
107.0731 27485.7 22
108.0809 221061 179
114.0912 8926.1 7
117.0571 13006.6 10
118.0414 37480.7 30
119.0492 293463.6 238
120.0806 11596.5 9
122.0599 12900.5 10
122.0965 242732.5 197
125.06 32923 26
132.0809 30964.7 25
135.068 49036.8 39
150.0915 194412.7 158
154.0864 84127.6 68
182.1177 422730.9 344
//
