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MassBank Record: BML01738

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

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

ACCESSION: BML01738
RECORD_TITLE: Genipin; 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 0.589

CH$NAME: Genipin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H14O5
CH$EXACT_MASS: 226.084124
CH$SMILES: COC(=O)C1=COC(C2C1CC=C2CO)O
CH$IUPAC: InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3
CH$LINK: CAS 6902-77-8
CH$LINK: CHEMSPIDER 390864
CH$LINK: PUBCHEM CID:23340
CH$LINK: INCHIKEY AZKVWQKMDGGDSV-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 4.316
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 101
MS$FOCUSED_ION: PRECURSOR_M/Z 225.0768
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0900000000-04804adc03388840c90d
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  101.0236 1723 999
  101.0512 45 26
  101.072 23 13
  101.1166 23 13
  103.0538 37 21
  105.0344 348 202
  109.0303 106 61
  111.0464 51 30
  117.0351 60 35
  119.0491 107 62
  121.0306 54 31
  123.0442 344 199
  127.0416 37 21
  129.0322 39 23
  147.0446 821 476
  147.0805 43 25
  148.0567 28 16
  175.0412 80 46
  207.0592 36 21
  207.0698 39 23
//

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