ACCESSION: MSBNK-Eawag-EA281704
RECORD_TITLE: Cocaine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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-1900000000-5ac8f8a2719f70332b86
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0387 C6H5+ 1 77.0386 1.86
82.0653 C5H8N+ 1 82.0651 1.64
91.0544 C7H7+ 1 91.0542 2.12
93.0336 C6H5O+ 1 93.0335 1.49
93.0701 C7H9+ 1 93.0699 2.29
94.065 C6H8N+ 1 94.0651 -1.02
96.0808 C6H10N+ 1 96.0808 -0.16
105.0336 C7H5O+ 1 105.0335 1.04
108.0809 C7H10N+ 1 108.0808 1.24
118.041 C8H6O+ 1 118.0413 -2.76
119.0493 C8H7O+ 1 119.0491 1.17
122.0966 C8H12N+ 1 122.0964 1.75
150.0915 C9H12NO+ 1 150.0913 0.73
151.0752 C9H11O2+ 1 151.0754 -1.3
154.0863 C8H12NO2+ 1 154.0863 0.42
182.1178 C10H16NO2+ 1 182.1176 1.51
272.128 C16H18NO3+ 1 272.1281 -0.26
304.1548 C17H22NO4+ 1 304.1543 1.6
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
77.0387 27716.8 4
82.0653 702099.7 107
91.0544 95150 14
93.0336 19284.3 2
93.0701 36005.4 5
94.065 24513.6 3
96.0808 48249.2 7
105.0336 634131.4 96
108.0809 167383.2 25
118.041 40844.2 6
119.0493 182263.3 27
122.0966 88289.9 13
150.0915 472821.3 72
151.0752 34286.7 5
154.0863 66938.7 10
182.1178 6538587.8 999
272.128 86993.7 13
304.1548 700417.8 107
//
