ACCESSION: MSBNK-Eawag-EA282307
RECORD_TITLE: Benzoylecgonine; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0a4i-9700000000-aaf2a38879898f38cc78
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0574 C3H7N+ 1 57.0573 1.74
65.0384 C5H5+ 1 65.0386 -1.95
67.0542 C5H7+ 1 67.0542 -0.55
68.0494 C4H6N+ 1 68.0495 -0.38
70.0652 C4H8N+ 1 70.0651 0.35
77.0386 C6H5+ 1 77.0386 -0.35
79.0542 C6H7+ 1 79.0542 0.3
81.0699 C6H9+ 1 81.0699 0.41
82.0651 C5H8N+ 1 82.0651 -0.07
83.049 C5H7O+ 1 83.0491 -1.1
83.073 C5H9N+ 1 83.073 0.35
84.0807 C5H10N+ 1 84.0808 -1.38
91.0542 C7H7+ 1 91.0542 -0.4
93.0698 C7H9+ 1 93.0699 -0.39
94.065 C6H8N+ 1 94.0651 -0.8
95.049 C6H7O+ 1 95.0491 -0.96
96.0806 C6H10N+ 1 96.0808 -1.73
100.0756 C5H10NO+ 1 100.0757 -1.1
105.0334 C7H5O+ 1 105.0335 -0.49
105.0446 C6H5N2+ 1 105.0447 -1.09
107.0729 C7H9N+ 1 107.073 -0.85
108.0808 C7H10N+ 1 108.0808 0.22
109.0649 C7H9O+ 1 109.0648 1.36
117.0576 C8H7N+ 1 117.0573 2.3
119.0493 C8H7O+ 1 119.0491 1.08
122.0963 C8H12N+ 1 122.0964 -0.7
124.1118 C8H14N+ 1 124.1121 -2.63
132.0813 C9H10N+ 1 132.0808 4.2
135.0677 C8H9NO+ 1 135.0679 -1.22
140.07 C7H10NO2+ 1 140.0706 -4.39
150.0911 C9H12NO+ 1 150.0913 -1.67
168.1021 C9H14NO2+ 1 168.1019 0.98
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
57.0574 5712.2 13
65.0384 13310.3 30
67.0542 41473.4 94
68.0494 38229.4 87
70.0652 4129.9 9
77.0386 219106.8 501
79.0542 8109 18
81.0699 8175.8 18
82.0651 142552.7 326
83.049 13801.1 31
83.073 59017.4 135
84.0807 4323.9 9
91.0542 124457.8 285
93.0698 18974.1 43
94.065 29395.3 67
95.049 22272.6 51
96.0806 21978.7 50
100.0756 13950.8 31
105.0334 436135.7 999
105.0446 62598.2 143
107.0729 6942.2 15
108.0808 13959.3 31
109.0649 3779 8
117.0576 6392 14
119.0493 29841.3 68
122.0963 22477 51
124.1118 12065.7 27
132.0813 5081.9 11
135.0677 12989.9 29
140.07 6526.2 14
150.0911 10177.9 23
168.1021 22855.4 52
//
