MassBank Record: MSBNK-Washington_State_Univ-BML00672
ACCESSION: MSBNK-Washington_State_Univ-BML00672
RECORD_TITLE: Picrotoxinin; LC-ESI-QTOF; MS2; CE 10 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 0.570
CH$NAME: Picrotoxinin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H16O6
CH$EXACT_MASS: 292.094688
CH$SMILES: CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C
CH$IUPAC: InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3
CH$LINK: CAS
17617-45-7
CH$LINK: CHEMSPIDER
4651
CH$LINK: PUBCHEM
CID:4816
CH$LINK: INCHIKEY
PIMZUZSSNYHVCU-UHFFFAOYSA-N
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 4.208
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 203
MS$FOCUSED_ION: PRECURSOR_M/Z 291.0874
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0690000000-1cef326db47371d60f89
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
123.0442 34 29
137.0575 33 29
143.0865 40 35
159.1176 462 400
161.0876 47 41
175.1146 224 194
188.082 216 187
201.0928 47 41
203.1082 1154 999
203.1453 36 31
203.171 31 27
247.0946 41 35
264.251 31 27
291.0881 128 111
//