ACCESSION: MSBNK-Eawag-EA282312
RECORD_TITLE: Benzoylecgonine; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0a4i-5900000000-358aca3573c5ff44f368
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0575 C3H7N+ 1 57.0573 3.84
65.0385 C5H5+ 1 65.0386 -1.18
67.0542 C5H7+ 1 67.0542 0.05
68.0495 C4H6N+ 1 68.0495 -0.08
77.0386 C6H5+ 1 77.0386 0.3
79.0542 C6H7+ 1 79.0542 -0.34
81.0698 C6H9+ 1 81.0699 -0.45
82.0651 C5H8N+ 1 82.0651 0.17
83.0492 C5H7O+ 1 83.0491 0.47
83.073 C5H9N+ 1 83.073 -0.01
84.0809 C5H10N+ 1 84.0808 1.36
91.0542 C7H7+ 1 91.0542 -0.29
93.0334 C6H5O+ 1 93.0335 -0.77
93.0699 C7H9+ 1 93.0699 -0.07
94.065 C6H8N+ 1 94.0651 -0.91
95.0491 C6H7O+ 1 95.0491 -0.85
96.0808 C6H10N+ 1 96.0808 -0.16
100.0757 C5H10NO+ 1 100.0757 0.3
105.0335 C7H5O+ 1 105.0335 0.18
105.0444 C6H5N2+ 1 105.0447 -2.99
107.0731 C7H9N+ 1 107.073 1.02
108.0807 C7H10N+ 1 108.0808 -0.52
117.0572 C8H7N+ 1 117.0573 -0.95
119.0491 C8H7O+ 1 119.0491 -0.18
122.0964 C8H12N+ 1 122.0964 -0.13
124.112 C8H14N+ 1 124.1121 -0.45
132.0808 C9H10N+ 1 132.0808 0.41
135.0678 C8H9NO+ 1 135.0679 -0.34
140.0706 C7H10NO2+ 1 140.0706 -0.25
150.0913 C9H12NO+ 1 150.0913 -0.47
168.1018 C9H14NO2+ 1 168.1019 -0.39
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
57.0575 2211 7
65.0385 4312.6 15
67.0542 18800.4 66
68.0495 15913.7 55
77.0386 40220 141
79.0542 3385.6 11
81.0698 4806.6 16
82.0651 79007.8 277
83.0492 7567.1 26
83.073 26414.3 92
84.0809 3705.8 13
91.0542 58132.3 204
93.0334 3259.1 11
93.0699 14095.6 49
94.065 9220.3 32
95.0491 5083.6 17
96.0808 8840.9 31
100.0757 7998.8 28
105.0335 284197 999
105.0444 14790.3 51
107.0731 3344.2 11
108.0807 8895.7 31
117.0572 2809.6 9
119.0491 36261.4 127
122.0964 26584.7 93
124.112 13699.1 48
132.0808 4100.8 14
135.0678 10837.3 38
140.0706 4659.5 16
150.0913 18912.9 66
168.1018 77464.5 272
//
