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MassBank Record: BML00680

Picrotoxinin; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

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

ACCESSION: 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
//

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