ACCESSION: MSBNK-Eawag-EA282311
RECORD_TITLE: Benzoylecgonine; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-066r-2900000000-5b73441a1d568fa24095
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.25
67.0543 C5H7+ 1 67.0542 0.65
68.0495 C4H6N+ 1 68.0495 0.36
77.0386 C6H5+ 1 77.0386 0.17
79.0541 C6H7+ 1 79.0542 -1.73
81.0698 C6H9+ 1 81.0699 -0.7
82.0652 C5H8N+ 1 82.0651 0.3
83.0492 C5H7O+ 1 83.0491 0.95
83.073 C5H9N+ 1 83.073 0.11
84.0807 C5H10N+ 1 84.0808 -0.43
91.0542 C7H7+ 1 91.0542 0.04
93.0699 C7H9+ 1 93.0699 -0.07
94.065 C6H8N+ 1 94.0651 -0.91
96.0807 C6H10N+ 1 96.0808 -0.48
100.0756 C5H10NO+ 1 100.0757 -0.5
105.0335 C7H5O+ 1 105.0335 0.27
108.0807 C7H10N+ 1 108.0808 -0.42
109.0651 C7H9O+ 1 109.0648 3.11
119.0492 C8H7O+ 1 119.0491 0.16
122.0964 C8H12N+ 1 122.0964 -0.21
124.1121 C8H14N+ 1 124.1121 0.36
132.0808 C9H10N+ 1 132.0808 0.56
135.068 C8H9NO+ 1 135.0679 1.07
140.0705 C7H10NO2+ 1 140.0706 -0.68
150.0914 C9H12NO+ 1 150.0913 0.06
168.1019 C9H14NO2+ 1 168.1019 0.27
272.1284 C16H18NO3+ 1 272.1281 0.96
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
65.0386 2123 5
67.0543 7105 19
68.0495 6697.9 18
77.0386 22178.4 61
79.0541 2066.8 5
81.0698 6168.9 16
82.0652 88297.4 243
83.0492 3169.2 8
83.073 16994.7 46
84.0807 4660.7 12
91.0542 39480.6 108
93.0699 21040.2 57
94.065 7657.1 21
96.0807 11699.4 32
100.0756 15904.7 43
105.0335 319408.7 879
108.0807 8885.8 24
109.0651 2945.5 8
119.0492 47462.3 130
122.0964 32425.9 89
124.1121 29071.1 80
132.0808 8409 23
135.068 4940.1 13
140.0705 8868.3 24
150.0914 55490.3 152
168.1019 362776.9 999
272.1284 2765.4 7
//
