ACCESSION: MSBNK-Eawag-EA281710
RECORD_TITLE: Cocaine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-001i-1900000000-9fc49ca16ab794b8c37d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.02
77.0384 C6H5+ 1 77.0386 -2.03
82.0652 C5H8N+ 1 82.0651 0.91
91.0542 C7H7+ 1 91.0542 0.04
93.0335 C6H5O+ 1 93.0335 0.42
93.0699 C7H9+ 1 93.0699 0.36
94.0652 C6H8N+ 1 94.0651 0.47
96.0808 C6H10N+ 1 96.0808 0.77
105.0335 C7H5O+ 1 105.0335 0.46
108.0808 C7H10N+ 1 108.0808 0.32
114.0916 C6H12NO+ 1 114.0913 2.36
118.0413 C8H6O+ 1 118.0413 0.03
119.0492 C8H7O+ 1 119.0491 0.33
122.0965 C8H12N+ 1 122.0964 0.36
125.0601 C7H9O2+ 1 125.0597 2.75
132.0807 C9H10N+ 1 132.0808 -0.5
150.0914 C9H12NO+ 1 150.0913 0.46
151.0753 C9H11O2+ 1 151.0754 -0.7
154.0864 C8H12NO2+ 1 154.0863 0.62
182.1178 C10H16NO2+ 1 182.1176 1.07
272.1283 C16H18NO3+ 1 272.1281 0.81
304.1545 C17H22NO4+ 1 304.1543 0.41
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
65.0385 7519.3 1
77.0384 9287.2 2
82.0652 455205.8 109
91.0542 62425.2 14
93.0335 15429 3
93.0699 24261.7 5
94.0652 13261.6 3
96.0808 38198.5 9
105.0335 397302.3 95
108.0808 117280.6 28
114.0916 5365.5 1
118.0413 18134.2 4
119.0492 98420.7 23
122.0965 80313.4 19
125.0601 11885.7 2
132.0807 12116 2
150.0914 290399.7 69
151.0753 22348.2 5
154.0864 40410 9
182.1178 4166747.1 999
272.1283 46019.1 11
304.1545 431921.2 103
//
