ACCESSION: MSBNK-BS-BS003559
RECORD_TITLE: Kaempferol-3,7,4'-trimethyl ether; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.21)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Kaempferol-3,7,4'-trimethyl ether
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₈H₁₆O₆
CH$EXACT_MASS: 328.0947
CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[H])C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])OC([H])([H])[H])[H])O[H])OC([H])([H])[H])[H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)17-18(23-3)16(20)15-13(19)8-12(22-2)9-14(15)24-17/h4-9,19H,1-3H3
CH$LINK: CAS 15486-34-7
CH$LINK: COMPTOX DTXSID30165752
CH$LINK: INCHIKEY WSQWAMGRHJQANC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5468749

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8759-1505.15
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 1224.6 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-004i-2009008000-c0ecc35af6fac75ef63b
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  112.9853 10 10
  116.9286 31 31
  128.0098 21 21
  269.0462 85 85
  270.0496 12 12
  284.0698 21 21
  312.0649 41 41
  315.2552 13 13
  327.0882 999 999
  328.0915 158 158
  329.0934 26 26
  395.0746 134 134
  396.0777 28 28
  457.0457 30 30
  557.0044 14 14
  655.1857 42 42
  656.1878 16 16
  661.1920 53 53
  662.1948 20 20
  677.1671 928 928
  678.1699 312 312
  679.1714 60 60
  680.1732 12 12
  739.1367 28 28
  740.1427 11 11
  745.1550 33 33
  746.1580 12 12
  983.2820 13 13
  1005.2593 12 12
  1021.2289 77 77
  1022.2346 38 38
  1023.2331 18 18
  1027.2465 74 74
  1028.2496 38 38
  1029.2574 13 13
  1039.2019 24 24
  1040.2053 13 13
  1041.1997 12 12
  1095.2306 11 11
  1371.3149 11 11
  1377.3254 15 15
  1378.3341 11 11
  1389.2872 12 12
//