ACCESSION: MSBNK-Eawag-EA282305
RECORD_TITLE: Benzoylecgonine; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-066r-2900000000-5edd3868a2d5ad56b6e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 1.84
68.0495 C4H6N+ 1 68.0495 1.09
77.0386 C6H5+ 1 77.0386 0.56
79.0541 C6H7+ 1 79.0542 -1.85
81.0699 C6H9+ 1 81.0699 0.53
82.0652 C5H8N+ 1 82.0651 0.54
83.0491 C5H7O+ 1 83.0491 -0.38
83.073 C5H9N+ 1 83.073 0.95
84.0807 C5H10N+ 1 84.0808 -1.38
91.0542 C7H7+ 1 91.0542 0.04
93.0333 C6H5O+ 1 93.0335 -1.63
93.0699 C7H9+ 1 93.0699 0.14
94.065 C6H8N+ 1 94.0651 -1.23
95.0489 C6H7O+ 1 95.0491 -2.33
96.0808 C6H10N+ 1 96.0808 0.25
100.0757 C5H10NO+ 1 100.0757 0.3
105.0336 C7H5O+ 1 105.0335 0.56
107.0733 C7H9N+ 1 107.073 3.08
108.0807 C7H10N+ 1 108.0808 -0.33
109.0647 C7H9O+ 1 109.0648 -1.02
119.0492 C8H7O+ 1 119.0491 0.33
122.0964 C8H12N+ 1 122.0964 -0.05
124.112 C8H14N+ 1 124.1121 -0.21
132.0807 C9H10N+ 1 132.0808 -0.5
135.0676 C8H9NO+ 1 135.0679 -1.74
140.071 C7H10NO2+ 1 140.0706 2.96
140.1068 C8H14NO+ 1 140.107 -1.15
150.0914 C9H12NO+ 1 150.0913 0.13
168.102 C9H14NO2+ 1 168.1019 0.39
272.1281 C16H18NO3+ 1 272.1281 0.07
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
67.0543 13825.3 17
68.0495 11039 13
77.0386 41176.8 51
79.0541 3924.5 4
81.0699 7668 9
82.0652 194099.6 241
83.0491 7890.2 9
83.073 35288.8 43
84.0807 8898.1 11
91.0542 87052.4 108
93.0333 8227.5 10
93.0699 41400.6 51
94.065 17284.6 21
95.0489 3953.7 4
96.0808 27733.3 34
100.0757 31843.4 39
105.0336 657056.3 816
107.0733 4501.3 5
108.0807 24117.7 29
109.0647 5496.7 6
119.0492 96743.5 120
122.0964 78795.8 97
124.112 58419.5 72
132.0807 15275.1 18
135.0676 12325.2 15
140.071 12706.1 15
140.1068 4118.6 5
150.0914 124128.7 154
168.102 803667.8 999
272.1281 8629.1 10
//
