MassBank Record: MSBNK-Washington_State_Univ-BML00680
ACCESSION: MSBNK-Washington_State_Univ-BML00680
RECORD_TITLE: Picrotoxinin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 4.208
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 109
MS$FOCUSED_ION: PRECURSOR_M/Z 291.0874
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-0900000000-b4cf4a07aa5d853eec79
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
105.07 57 12
106.04 25 5
107.0534 57 12
108.0209 161 34
109.0289 4684 999
109.0606 118 25
109.0769 57 12
109.1268 78 17
109.3916 31 7
119.0821 30 6
121.0667 37 8
122.0361 64 14
123.0454 187 40
129.0646 68 15
131.0863 26 6
133.0636 25 5
133.1021 62 13
135.0445 54 12
135.0765 25 5
136.0532 27 6
143.085 36 8
146.0714 34 7
147.072 29 6
148.053 26 6
157.0977 32 7
159.1146 120 26
161.0977 33 7
170.0726 26 6
173.0589 46 10
173.0962 38 8
175.1141 185 39
185.0974 49 10
188.0833 63 13
201.0902 39 8
203.1111 145 31
214.3075 30 6
252.8039 25 5
255.7179 25 5
280.9578 29 6
291.0975 25 5
//