ACCESSION: MSBNK-Eawag-EA281712
RECORD_TITLE: Cocaine; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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 15000
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-8900000000-2a88bad614aed29eac52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.79
65.0386 C5H5+ 1 65.0386 0.36
67.0542 C5H7+ 1 67.0542 -0.1
68.0495 C4H6N+ 1 68.0495 0.21
70.0651 C4H8N+ 1 70.0651 0.2
77.0386 C6H5+ 1 77.0386 0.56
79.0543 C6H7+ 1 79.0542 0.42
80.0496 C5H6N+ 1 80.0495 1.68
81.0699 C6H9+ 1 81.0699 0.66
82.0652 C5H8N+ 1 82.0651 0.78
83.073 C5H9N+ 1 83.073 0.35
84.0446 C4H6NO+ 1 84.0444 2.85
91.0542 C7H7+ 1 91.0542 0.04
93.0335 C6H5O+ 1 93.0335 -0.01
93.0699 C7H9+ 1 93.0699 0.25
94.0651 C6H8N+ 1 94.0651 0.15
95.0492 C6H7O+ 1 95.0491 0.83
95.0729 C6H9N+ 1 95.073 -0.95
96.0808 C6H10N+ 1 96.0808 0.15
97.0648 C6H9O+ 1 97.0648 -0.12
105.0335 C7H5O+ 1 105.0335 0.37
105.0444 C6H5N2+ 1 105.0447 -2.61
106.0653 C7H8N+ 1 106.0651 2.02
107.0489 C7H7O+ 1 107.0491 -1.88
107.0729 C7H9N+ 1 107.073 -0.47
108.0808 C7H10N+ 1 108.0808 0.32
109.0648 C7H9O+ 1 109.0648 0.35
117.0575 C8H7N+ 1 117.0573 1.45
118.0414 C8H6O+ 1 118.0413 0.37
119.0492 C8H7O+ 1 119.0491 0.16
122.0599 C7H8NO+ 1 122.06 -1.23
122.0964 C8H12N+ 1 122.0964 0.12
125.0598 C7H9O2+ 1 125.0597 0.59
132.0809 C9H10N+ 1 132.0808 0.87
135.0679 C8H9NO+ 1 135.0679 0.03
150.0914 C9H12NO+ 1 150.0913 0.2
154.0863 C8H12NO2+ 1 154.0863 0.49
182.1176 C10H16NO2+ 1 182.1176 0.19
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
56.0495 5085.7 6
65.0386 80362.6 108
67.0542 19170.5 25
68.0495 81122.9 109
70.0651 23446.3 31
77.0386 139780.9 188
79.0543 62028.5 83
80.0496 7567.1 10
81.0699 31269.3 42
82.0652 642380.5 866
83.073 108587.7 146
84.0446 6763.2 9
91.0542 252268.1 340
93.0335 92035.4 124
93.0699 40132 54
94.0651 73519.5 99
95.0492 11832.2 15
95.0729 6200.1 8
96.0808 50662 68
97.0648 54608.4 73
105.0335 740205.1 999
105.0444 46196.9 62
106.0653 6236.5 8
107.0489 5492.1 7
107.0729 17848.9 24
108.0808 126638.7 170
109.0648 14234.1 19
117.0575 13374.8 18
118.0414 33792.7 45
119.0492 177601.2 239
122.0599 10937.8 14
122.0964 143871.6 194
125.0598 24458.3 33
132.0809 18903.7 25
135.0679 27603.2 37
150.0914 115497.8 155
154.0863 47542.6 64
182.1176 228808.7 308
//
