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MassBank Record: MSBNK-Athens_Univ-AU159005

Benzoylecgonine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU159005
RECORD_TITLE: Benzoylecgonine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1590

CH$NAME: Benzoylecgonine
CH$NAME: (3S,4R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H19NO4
CH$EXACT_MASS: 289.1314081
CH$SMILES: CN1C2CCC1[C@H]([C@H](C2)OC(=O)C1=CC=CC=C1)C(O)=O
CH$IUPAC: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14+/m0/s1
CH$LINK: CAS 519-09-5
CH$LINK: KEGG C10847
CH$LINK: PUBCHEM CID:442997
CH$LINK: INCHIKEY GVGYEFKIHJTNQZ-CLRIEMFWSA-N
CH$LINK: CHEMSPIDER 391300

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 290.1389
MS$FOCUSED_ION: PRECURSOR_M/Z 290.1387
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-014i-0900000000-a947b2f8eacb06d407cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0563 C8H7N+ 2 117.0573 -8.63
  118.0406 C8H6O+ 1 118.0413 -5.66
  118.0636 C5H10O3+ 2 118.0624 9.56
  119.0481 C8H7O+ 1 119.0491 -8.62
  120.0432 C7H6NO+ 2 120.0444 -9.7
  120.0518 C3H8N2O3+ 1 120.0529 -9.82
  120.0808 C8H10N+ 2 120.0808 0.42
  121.0631 C8H9O+ 1 121.0648 -14.04
  121.0866 C5H13O3+ 2 121.0859 5.63
  122.0588 C7H8NO+ 2 122.06 -9.97
  122.0956 C8H12N+ 2 122.0964 -6.71
  123.0997 C5H15O3+ 1 123.1016 -15.54
  124.1112 C8H14N+ 2 124.1121 -6.78
  130.064 C9H8N+ 2 130.0651 -8.32
  131.0714 C6H11O3+ 2 131.0703 8.36
  132.0799 C9H10N+ 2 132.0808 -6.91
  133.0843 C6H13O3+ 1 133.0859 -11.91
  134.0592 C8H8NO+ 2 134.06 -6.02
  135.0668 C8H9NO+ 2 135.0679 -7.8
  136.0712 C5H12O4+ 1 136.073 -13.34
  137.0581 C8H9O2+ 1 137.0597 -11.68
  140.0693 C7H10NO2+ 1 140.0706 -9.15
  140.1048 C5H16O4+ 2 140.1043 3.37
  141.0746 C2H11N3O4+ 1 141.0744 1.14
  148.0752 C9H10NO+ 2 148.0757 -3.16
  150.0902 C9H12NO+ 2 150.0913 -7.62
  151.0959 C6H15O4+ 2 151.0965 -3.69
  168.1014 C9H14NO2+ 1 168.1019 -3.13
  169.1046 C8[13]CH14NO2+ 1 169.1058 -7.1
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  117.0563 2784 140
  118.0406 692 35
  118.0636 1332 67
  119.0481 9144 462
  120.0432 416 21
  120.0518 1368 69
  120.0808 1168 59
  121.0631 448 22
  121.0866 560 28
  122.0588 960 48
  122.0956 8432 426
  123.0997 960 48
  124.1112 3712 187
  130.064 868 43
  131.0714 496 25
  132.0799 3592 181
  133.0843 548 27
  134.0592 2088 105
  135.0668 9188 465
  136.0712 656 33
  137.0581 608 30
  140.0693 3708 187
  140.1048 412 20
  141.0746 408 20
  148.0752 364 18
  150.0902 7960 402
  151.0959 668 33
  168.1014 19736 999
  169.1046 2240 113
//

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