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MassBank Record: MSBNK-Washington_State_Univ-BML01613

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

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

ACCESSION: MSBNK-Washington_State_Univ-BML01613
RECORD_TITLE: Justicidin B; 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 1.209

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 8.922
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 247
MS$FOCUSED_ION: PRECURSOR_M/Z 365.1020
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00kb-0090000000-8904bc64b9ad9b8ca728
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  189.0652 94 435
  190.0784 45 208
  191.0813 24 111
  193.0648 25 116
  201.0703 28 130
  202.0748 55 254
  203.0831 76 352
  205.064 110 509
  216.0533 43 199
  217.0595 51 236
  217.0737 24 111
  218.0715 140 648
  219.0806 162 749
  220.0876 71 328
  230.0708 73 338
  231.0782 48 222
  232.0887 48 222
  233.0613 105 486
  233.0931 33 153
  235.0735 38 176
  245.0563 46 213
  246.0681 155 717
  247.0746 216 999
  248.0804 131 606
  249.0495 21 97
  258.0704 35 162
  259.073 42 194
  260.0789 39 180
  260.0921 35 162
  261.0513 28 130
  261.0969 70 324
  262.0624 26 120
  262.0935 52 241
  263.0697 22 102
  263.1065 53 245
  264.0782 48 222
  274.0624 51 236
  275.0701 197 911
  276.0745 89 412
  277.0544 25 116
  277.0847 53 245
  279.0979 35 162
  289.0868 68 315
  290.0604 45 208
  291.0649 55 254
  291.1037 46 213
  303.0631 120 555
  304.0661 21 97
  305.0831 29 134
  306.0967 21 97
  321.1091 61 282
  335.0914 21 97
//

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