ACCESSION: MSBNK-Eawag-EA282304
RECORD_TITLE: Benzoylecgonine; 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 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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.6 min
AC$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$SPLASH: splash10-014i-0910000000-c626d86a559576699955
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
76.0392 C2H6NO2+ 1 76.0393 -1.9
77.0386 C6H5+ 1 77.0386 0.56
82.0652 C5H8N+ 1 82.0651 0.91
83.0733 C5H9N+ 1 83.073 4.69
91.0543 C7H7+ 1 91.0542 0.7
93.0699 C7H9+ 1 93.0699 0.47
94.065 C6H8N+ 1 94.0651 -1.65
96.0806 C6H10N+ 1 96.0808 -2.04
100.0757 C5H10NO+ 1 100.0757 0.3
105.0335 C7H5O+ 1 105.0335 0.37
108.0807 C7H10N+ 1 108.0808 -0.79
119.0492 C8H7O+ 1 119.0491 0.83
122.0964 C8H12N+ 1 122.0964 -0.21
124.1122 C8H14N+ 1 124.1121 0.84
140.0705 C7H10NO2+ 1 140.0706 -0.39
140.1071 C8H14NO+ 1 140.107 0.71
150.0914 C9H12NO+ 1 150.0913 0.53
168.1021 C9H14NO2+ 1 168.1019 0.92
272.1282 C16H18NO3+ 1 272.1281 0.11
290.1387 C16H20NO4+ 1 290.1387 0.19
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
76.0392 5191.1 2
77.0386 14780.7 7
82.0652 130339.9 67
83.0733 8208.3 4
91.0543 24912.3 12
93.0699 27971.4 14
94.065 5493.9 2
96.0806 10111.6 5
100.0757 24454 12
105.0335 408986.4 212
108.0807 10514 5
119.0492 48275.1 25
122.0964 32784.1 17
124.1122 83656.9 43
140.0705 7035.9 3
140.1071 9880.7 5
150.0914 129615.9 67
168.1021 1925238.2 999
272.1282 100914.9 52
290.1387 325197.5 168
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