ACCESSION: MSBNK-Washington_State_Univ-BML01731
RECORD_TITLE: Genipin; 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 0.589

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 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$SPLASH: splash10-0udi-0910000000-35002af93563dfe76481
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  101.0241 3124 999
  101.0552 87 28
  101.0938 32 10
  101.119 39 12
  105.0328 186 59
  111.0433 71 23
  117.3193 22 7
  118.0452 20 6
  119.1668 22 7
  123.0441 1276 408
  123.0737 21 7
  123.0991 22 7
  127.0409 63 20
  131.0472 32 10
  147.0455 393 126
  148.5745 22 7
  165.0579 26 8
  175.0397 110 35
  177.0637 20 6
  207.0657 516 165
  207.1007 63 20
  225.0736 116 37
//