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MassBank Record: BML00671

Picrotin; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

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

ACCESSION: BML00671
RECORD_TITLE: Picrotin; 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 0.502

CH$NAME: Picrotin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H18O7
CH$EXACT_MASS: 310.105253
CH$SMILES: CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O
CH$IUPAC: InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3
CH$LINK: CAS 21416-53-5
CH$LINK: CHEMSPIDER 4650
CH$LINK: PUBCHEM CID:4815
CH$LINK: INCHIKEY RYEFFICCPKWYML-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 3.702
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 309
MS$FOCUSED_ION: PRECURSOR_M/Z 309.0980
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0529000000-5660f753a53a8daba29f
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  109.0295 825 66
  109.0649 223 18
  110.0326 77 6
  111.0436 818 65
  111.0495 114 9
  122.0325 87 7
  123.0453 96 8
  125.0602 158 13
  127.0774 65 5
  135.0494 96 8
  135.0807 190 15
  137.0243 1985 158
  137.0632 69 5
  145.0712 83 7
  161.0632 87 7
  163.075 316 25
  165.058 86 7
  171.0672 288 23
  175.1081 185 15
  177.0914 68 5
  177.1262 131 10
  189.0544 132 11
  193.124 1050 84
  203.1022 136 11
  207.0624 500 40
  219.107 92 7
  221.1184 90 7
  237.1135 1503 120
  251.0516 223 18
  281.1024 483 38
  309.0977 12552 999
//

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