ACCESSION: MSBNK-Eawag-EA281713
RECORD_TITLE: Cocaine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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: splash10-0a59-9500000000-c9713abdcf52a45d6ed2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.28
57.0573 C3H7N+ 1 57.0573 -0.54
65.0386 C5H5+ 1 65.0386 -0.1
67.0417 C4H5N+ 1 67.0417 0.14
67.0542 C5H7+ 1 67.0542 0.2
68.0495 C4H6N+ 1 68.0495 0.21
70.0652 C4H8N+ 1 70.0651 0.35
77.0386 C6H5+ 1 77.0386 0.82
79.0542 C6H7+ 1 79.0542 0.3
80.0495 C5H6N+ 1 80.0495 -0.07
81.0572 C5H7N+ 1 81.0573 -0.62
81.0699 C6H9+ 1 81.0699 0.29
82.0652 C5H8N+ 1 82.0651 0.66
83.073 C5H9N+ 1 83.073 0.23
84.0444 C4H6NO+ 1 84.0444 -0.12
91.0543 C7H7+ 1 91.0542 0.37
93.0335 C6H5O+ 1 93.0335 -0.12
93.0699 C7H9+ 1 93.0699 0.25
94.0651 C6H8N+ 1 94.0651 -0.06
95.0491 C6H7O+ 1 95.0491 -0.12
95.073 C6H9N+ 1 95.073 -0.01
96.0807 C6H10N+ 1 96.0808 -0.27
97.0648 C6H9O+ 1 97.0648 -0.12
105.0335 C7H5O+ 1 105.0335 0.37
105.0447 C6H5N2+ 1 105.0447 -0.42
106.0652 C7H8N+ 1 106.0651 0.32
107.0729 C7H9N+ 1 107.073 -0.19
108.0808 C7H10N+ 1 108.0808 -0.05
109.0645 C7H9O+ 1 109.0648 -2.21
117.0575 C8H7N+ 1 117.0573 1.45
118.0413 C8H6O+ 1 118.0413 0.03
119.0492 C8H7O+ 1 119.0491 0.16
120.0807 C8H10N+ 1 120.0808 -0.46
122.06 C7H8NO+ 1 122.06 -0.08
122.0964 C8H12N+ 1 122.0964 -0.21
125.0597 C7H9O2+ 1 125.0597 0.19
132.0808 C9H10N+ 1 132.0808 0.34
135.0679 C8H9NO+ 1 135.0679 0.03
150.0913 C9H12NO+ 1 150.0913 -0.2
154.0863 C8H12NO2+ 1 154.0863 0.1
182.1175 C10H16NO2+ 1 182.1176 -0.52
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
56.0495 5068.4 9
57.0573 5219.6 9
65.0386 76998.3 139
67.0417 7480.7 13
67.0542 22930.1 41
68.0495 102038.1 184
70.0652 21285.8 38
77.0386 312315.4 566
79.0542 58594.8 106
80.0495 3436 6
81.0572 4493.5 8
81.0699 24955.8 45
82.0652 463720 840
83.073 99518.7 180
84.0444 6098.5 11
91.0543 230788.7 418
93.0335 58934 106
93.0699 15186.5 27
94.0651 86002.8 155
95.0491 36378.3 65
95.073 6381.9 11
96.0807 31596.4 57
97.0648 46898.8 85
105.0335 551083.6 999
105.0447 85127 154
106.0652 3594 6
107.0729 15965.7 28
108.0808 59712.7 108
109.0645 3356.8 6
117.0575 5136.3 9
118.0413 14992.5 27
119.0492 78129.8 141
120.0807 6051.2 10
122.06 9762.8 17
122.0964 60839.5 110
125.0597 6722.6 12
132.0808 9841 17
135.0679 28005.8 50
150.0913 19508.8 35
154.0863 21228.2 38
182.1175 27966.9 50
//
