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MassBank Record: BML01604

Justicidin B; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

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

ACCESSION: BML01604
RECORD_TITLE: Justicidin B; LC-ESI-QTOF; MS2; CE 20 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 1.209

CH$NAME: Justicidin B
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H16O6
CH$EXACT_MASS: 364.094688
CH$SMILES: COC1=CC2=CC3=C(C(=C2C=C1OC)C4=CC5=C(C=C4)OCO5)C(=O)OC3
CH$IUPAC: InChI=1S/C21H16O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-8H,9-10H2,1-2H3
CH$LINK: CAS 17951-19-8
CH$LINK: CHEMSPIDER 391190
CH$LINK: PUBCHEM CID:442882
CH$LINK: INCHIKEY RTDRYYULUYRTAN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70939232

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 8.922
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 365
MS$FOCUSED_ION: PRECURSOR_M/Z 365.1020
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01bi-0039000000-ea13fdc30d0a26262925
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  246.0631 24 52
  260.0837 51 110
  262.09 20 43
  263.1014 57 122
  275.0671 63 135
  276.075 45 97
  289.0885 63 135
  291.1002 135 290
  293.1184 23 49
  303.0663 163 350
  307.0922 87 187
  317.085 23 49
  319.0987 37 79
  321.1118 251 539
  333.074 50 107
  335.0902 202 434
  347.0987 45 97
  365.1016 465 999
//

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