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MassBank Record: BML00688

Picrotoxinin; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

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

ACCESSION: BML00688
RECORD_TITLE: Picrotoxinin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 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$SPLASH: splash10-0a4i-0900000000-9f9e7e77f5a06a78fae8
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  107.0487 26 13
  108.0196 118 58
  109.0292 2017 999
  109.0493 81 40
  109.0623 76 38
  109.086 39 19
  109.1284 30 15
  109.2596 25 12
  111.0461 64 32
  113.0906 22 11
  117.0431 22 11
  119.0901 75 37
  122.0329 33 16
  123.0465 66 33
  133.0301 27 13
  133.0595 26 13
  144.3754 37 18
  145.0666 35 17
  147.0762 40 20
  157.0963 25 12
  157.8198 31 15
  158.0447 24 12
  158.0772 31 15
  174.4565 35 17
  174.6426 36 18
  180.5305 33 16
  182.8904 28 14
  221.1833 37 18
  236.5284 28 14
  266.8935 20 10
//

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