ACCESSION: MSBNK-Eawag-EA281711
RECORD_TITLE: Cocaine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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-3900000000-cb0b593e7f379f7c6aef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.67
67.0541 C5H7+ 1 67.0542 -1.59
68.0495 C4H6N+ 1 68.0495 0.21
70.0652 C4H8N+ 1 70.0651 1.63
77.0387 C6H5+ 1 77.0386 0.95
79.0543 C6H7+ 1 79.0542 0.67
81.0699 C6H9+ 1 81.0699 0.41
82.0652 C5H8N+ 1 82.0651 1.03
83.073 C5H9N+ 1 83.073 0.35
91.0543 C7H7+ 1 91.0542 0.37
93.0335 C6H5O+ 1 93.0335 0.09
93.0699 C7H9+ 1 93.0699 0.47
94.0652 C6H8N+ 1 94.0651 0.26
95.0494 C6H7O+ 1 95.0491 3.25
96.0808 C6H10N+ 1 96.0808 0.77
97.0649 C6H9O+ 1 97.0648 0.81
105.0336 C7H5O+ 1 105.0335 0.75
107.0494 C7H7O+ 1 107.0491 2.7
107.0729 C7H9N+ 1 107.073 -0.94
108.0808 C7H10N+ 1 108.0808 0.5
109.065 C7H9O+ 1 109.0648 2.28
118.0415 C8H6O+ 1 118.0413 1.47
119.0492 C8H7O+ 1 119.0491 0.41
122.06 C7H8NO+ 1 122.06 -0.08
122.0965 C8H12N+ 1 122.0964 0.44
123.0804 C8H11O+ 1 123.0804 -0.17
125.0597 C7H9O2+ 1 125.0597 0.35
132.0808 C9H10N+ 1 132.0808 0.56
135.0679 C8H9NO+ 1 135.0679 0.03
150.0914 C9H12NO+ 1 150.0913 0.33
151.0753 C9H11O2+ 1 151.0754 -0.37
154.0863 C8H12NO2+ 1 154.0863 0.03
182.1177 C10H16NO2+ 1 182.1176 0.8
304.1558 C17H22NO4+ 1 304.1543 4.65
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
65.0386 45891 32
67.0541 10734.4 7
68.0495 40272.8 28
70.0652 17022.2 12
77.0387 49223.4 34
79.0543 29478.5 20
81.0699 24663 17
82.0652 732795.2 520
83.073 60546.6 42
91.0543 176424.4 125
93.0335 66832.6 47
93.0699 53297.4 37
94.0652 34640.6 24
95.0494 7845.4 5
96.0808 60131.5 42
97.0649 26520.3 18
105.0336 748711.6 531
107.0494 8274.2 5
107.0729 6189.1 4
108.0808 189836.6 134
109.065 6523.6 4
118.0415 32554.2 23
119.0492 250085 177
122.06 10537.4 7
122.0965 178496.2 126
123.0804 7318.8 5
125.0597 23434.9 16
132.0808 24776.4 17
135.0679 20201.8 14
150.0914 341509.7 242
151.0753 18603 13
154.0863 76182.5 54
182.1177 1407755.9 999
304.1558 15566.8 11
//
