MassBank Record: MSBNK-Washington_State_Univ-BML01613
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
//