ACCESSION: MSBNK-Eawag-EA282310
RECORD_TITLE: Benzoylecgonine; 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 2823
CH$NAME: Benzoylecgonine
CH$NAME: 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H19NO4
CH$EXACT_MASS: 289.1314
CH$SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O
CH$IUPAC: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)
CH$LINK: CAS
519-09-5
CH$LINK: PUBCHEM
CID:2340
CH$LINK: INCHIKEY
GVGYEFKIHJTNQZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2250
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 290.1395
MS$FOCUSED_ION: PRECURSOR_M/Z 290.1387
MS$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$SPLASH: splash10-014i-0910000000-8fc656a2e9d849767d78
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
76.0393 C2H6NO2+ 1 76.0393 -0.33
77.0386 C6H5+ 1 77.0386 0.43
82.0651 C5H8N+ 1 82.0651 0.05
84.0806 C5H10N+ 1 84.0808 -2.45
91.0542 C7H7+ 1 91.0542 -0.51
93.0699 C7H9+ 1 93.0699 0.14
94.0651 C6H8N+ 1 94.0651 -0.7
96.0808 C6H10N+ 1 96.0808 -0.16
100.0756 C5H10NO+ 1 100.0757 -0.4
105.0335 C7H5O+ 1 105.0335 -0.11
108.0811 C7H10N+ 1 108.0808 3.46
119.0491 C8H7O+ 1 119.0491 0.07
122.0964 C8H12N+ 1 122.0964 -0.29
124.1121 C8H14N+ 1 124.1121 -0.13
132.0805 C9H10N+ 1 132.0808 -2.47
140.1068 C8H14NO+ 1 140.107 -1.5
150.0913 C9H12NO+ 1 150.0913 -0.47
168.1019 C9H14NO2+ 1 168.1019 0.27
272.1278 C16H18NO3+ 1 272.1281 -1.07
290.1387 C16H20NO4+ 1 290.1387 0.02
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
76.0393 3223.2 3
77.0386 9419.5 10
82.0651 59287 63
84.0806 2247.1 2
91.0542 14339.5 15
93.0699 14835.8 15
94.0651 2742.2 2
96.0808 5652.3 6
100.0756 11663.9 12
105.0335 200014.6 214
108.0811 2929 3
119.0491 22045.6 23
122.0964 12600.2 13
124.1121 36536.7 39
132.0805 2922.5 3
140.1068 5224.9 5
150.0913 55095.3 58
168.1019 933696.5 999
272.1278 40864.5 43
290.1387 150893.6 161
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