MassBank Record: MSBNK-Washington_State_Univ-BML01604
ACCESSION: MSBNK-Washington_State_Univ-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
//