ACCESSION: MSBNK-RIKEN-PR100359
RECORD_TITLE: Marein; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Marein
CH$NAME: Okan-4p-Glc
CH$NAME: okanin-4'-O-glucoside
CH$NAME: 2',3,3',4,4'-Pentahydroxy-4'-glucosylchalcone
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₂₁H₂₂O₁₁
CH$EXACT_MASS: 450.11621
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c3)c(O)c(O)c(c3)C(=O)C=Cc(c2)cc(O)c(O)c2
CH$IUPAC: InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1
CH$LINK: CAS 535-96-6
CH$LINK: CHEMSPIDER 4945457
CH$LINK: KNAPSACK C00007893
CH$LINK: PUBCHEM CID:6441269
CH$LINK: INCHIKEY XGEYXJDOVMEJNG-HTFDPZBKSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 451.12401
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0980000000-53dcc6472e65fbd63763
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  85.0298 51.37 36
  89.0399 61.15 43
  117.0349 110.4 78
  125.0242 46.65 33
  135.0458 144.2 102
  145.0298 165.1 116
  153.0197 506.3 356
  163.0401 588.7 414
  179.0361 83.62 59
  197.0612 56.3 40
  225.0566 65.76 46
  253.0509 52.11 37
  271.0612 131.7 93
  289.0707 1419 999
  451.1240 75.28 53
//