ACCESSION: MSBNK-Eawag-EA282306
RECORD_TITLE: Benzoylecgonine; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0a4i-5900000000-fecafdbd58cc0791ad5f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -1.71
57.0572 C3H7N+ 1 57.0573 -2.11
65.0388 C5H5+ 1 65.0386 2.82
67.0542 C5H7+ 1 67.0542 -0.84
68.0494 C4H6N+ 1 68.0495 -0.82
77.0386 C6H5+ 1 77.0386 -0.09
79.054 C6H7+ 1 79.0542 -2.99
81.0698 C6H9+ 1 81.0699 -1.32
82.0651 C5H8N+ 1 82.0651 -0.07
83.0492 C5H7O+ 1 83.0491 0.83
83.073 C5H9N+ 1 83.073 -0.01
84.0808 C5H10N+ 1 84.0808 0.41
91.0542 C7H7+ 1 91.0542 -0.51
93.0331 C6H5O+ 1 93.0335 -4.42
93.0697 C7H9+ 1 93.0699 -1.68
94.0651 C6H8N+ 1 94.0651 -0.7
95.0492 C6H7O+ 1 95.0491 0.51
96.0807 C6H10N+ 1 96.0808 -1.2
100.0757 C5H10NO+ 1 100.0757 0
105.0335 C7H5O+ 1 105.0335 -0.3
107.0731 C7H9N+ 1 107.073 1.39
108.0806 C7H10N+ 1 108.0808 -1.26
117.0572 C8H7N+ 1 117.0573 -0.43
119.0491 C8H7O+ 1 119.0491 -0.6
122.0963 C8H12N+ 1 122.0964 -0.87
124.1119 C8H14N+ 1 124.1121 -1.26
132.0806 C9H10N+ 1 132.0808 -1.03
135.0678 C8H9NO+ 1 135.0679 -0.56
140.0703 C7H10NO2+ 1 140.0706 -2.03
150.0912 C9H12NO+ 1 150.0913 -0.87
168.1018 C9H14NO2+ 1 168.1019 -0.68
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
56.0494 3775.3 5
57.0572 4877.6 7
65.0388 8932 13
67.0542 33933.7 52
68.0494 36535.7 56
77.0386 120444.9 185
79.054 6906.7 10
81.0698 8024.3 12
82.0651 186951.4 288
83.0492 16123.2 24
83.073 71637.8 110
84.0808 8933.9 13
91.0542 117537.9 181
93.0331 5092.7 7
93.0697 33918.2 52
94.0651 27394.8 42
95.0492 14045 21
96.0807 27338.8 42
100.0757 25886.3 39
105.0335 647945.8 999
107.0731 8336.2 12
108.0806 18491.3 28
117.0572 5657.3 8
119.0491 77632.7 119
122.0963 63195.6 97
124.1119 29603 45
132.0806 12578.4 19
135.0678 21819.3 33
140.0703 10045.6 15
150.0912 43139.8 66
168.1018 177071.8 273
//
