ACCESSION: MSBNK-Eawag-EA282313
RECORD_TITLE: Benzoylecgonine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$SPLASH: splash10-0a4i-9700000000-ffbec3d11ce475a43039
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.81
57.0573 C3H7N+ 1 57.0573 0.16
65.0386 C5H5+ 1 65.0386 -0.1
67.0542 C5H7+ 1 67.0542 0.2
68.0495 C4H6N+ 1 68.0495 0.06
70.065 C4H8N+ 1 70.0651 -1.37
77.0386 C6H5+ 1 77.0386 0.43
79.0542 C6H7+ 1 79.0542 -0.59
81.0699 C6H9+ 1 81.0699 0.41
82.0652 C5H8N+ 1 82.0651 0.3
83.0491 C5H7O+ 1 83.0491 0.11
83.073 C5H9N+ 1 83.073 0.11
91.0542 C7H7+ 1 91.0542 -0.07
93.0699 C7H9+ 1 93.0699 0.04
94.0652 C6H8N+ 1 94.0651 0.36
95.0492 C6H7O+ 1 95.0491 0.41
96.0807 C6H10N+ 1 96.0808 -0.68
100.0757 C5H10NO+ 1 100.0757 0.1
105.0335 C7H5O+ 1 105.0335 0.37
105.0447 C6H5N2+ 1 105.0447 -0.33
107.073 C7H9N+ 1 107.073 -0.01
108.0808 C7H10N+ 1 108.0808 0.5
117.0573 C8H7N+ 1 117.0573 0.08
119.0492 C8H7O+ 1 119.0491 0.16
122.0964 C8H12N+ 1 122.0964 0.03
124.1121 C8H14N+ 1 124.1121 0.11
135.0678 C8H9NO+ 1 135.0679 -0.19
140.0706 C7H10NO2+ 1 140.0706 -0.25
150.0914 C9H12NO+ 1 150.0913 0.26
168.1017 C9H14NO2+ 1 168.1019 -1.28
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
56.0494 1658.9 8
57.0573 3110.2 16
65.0386 6454.6 34
67.0542 16777.1 90
68.0495 18087.1 97
70.065 1376.7 7
77.0386 92231.3 495
79.0542 3168.9 17
81.0699 6123.7 32
82.0652 64521.8 346
83.0491 8892.9 47
83.073 27788.6 149
91.0542 48940.7 262
93.0699 8553.1 45
94.0652 8342.1 44
95.0492 10950.3 58
96.0807 5420.6 29
100.0757 6480.4 34
105.0335 185921.4 999
105.0447 24519.4 131
107.073 3409.3 18
108.0808 4793.9 25
117.0573 1850.5 9
119.0492 12437.5 66
122.0964 10274.4 55
124.1121 4950.5 26
135.0678 6108.9 32
140.0706 3328.8 17
150.0914 3695.1 19
168.1017 10883.1 58
//
