MassBank MassBank Search Contents Download

MassBank Record: BML00810

Oxoglaucine; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

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

ACCESSION: BML00810
RECORD_TITLE: Oxoglaucine; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.249

CH$NAME: Oxoglaucine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H17NO5
CH$EXACT_MASS: 351.110673
CH$SMILES: COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=CC(=C(C=C42)OC)OC)OC
CH$IUPAC: InChI=1S/C20H17NO5/c1-23-13-8-11-12(9-14(13)24-2)19(22)18-16-10(5-6-21-18)7-15(25-3)20(26-4)17(11)16/h5-9H,1-4H3
CH$LINK: CAS 5574-24-3
CH$LINK: CHEMSPIDER 88148
CH$LINK: PUBCHEM CID:97662
CH$LINK: INCHIKEY ZYKCETVKVRJFGD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20204285

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.152
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 306
MS$FOCUSED_ION: PRECURSOR_M/Z 352.1180
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0095000000-ed22ee4dd86fa80679b7
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  178.0642 27 19
  206.0586 79 56
  207.0663 67 48
  219.0635 40 29
  223.0606 41 29
  231.0649 23 16
  234.0517 55 39
  235.0601 616 440
  235.0886 25 18
  235.105 22 16
  236.0666 100 71
  246.0517 34 24
  247.057 54 39
  247.069 30 21
  248.066 127 91
  250.0911 25 18
  251.053 139 99
  259.0489 27 19
  260.0669 45 32
  262.0411 57 41
  262.0533 31 22
  262.0912 47 34
  263.0536 271 193
  264.0641 248 177
  265.0725 106 76
  266.0795 26 19
  274.0401 61 44
  275.0552 39 28
  276.0648 183 131
  277.0768 21 15
  278.0798 147 105
  279.0494 124 88
  291.0495 79 56
  291.0818 28 20
  292.059 219 156
  292.0984 24 17
  293.065 287 205
  293.1147 21 15
  294.0719 126 90
  294.0901 21 15
  304.059 93 66
  306.0725 1400 999
  306.1201 69 49
  306.2252 24 17
  307.0414 36 26
  307.0616 26 19
  308.0912 165 118
  320.0403 23 16
  320.0889 22 16
  321.0611 73 52
  322.066 167 119
  336.0853 99 71
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze