ACCESSION: MSBNK-BS-BS003216
RECORD_TITLE: 6-Geranylnaringenin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.16)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 6-Geranylnaringenin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₅H₂₈O₅
CH$EXACT_MASS: 408.1937
CH$SMILES: CC(=CCC/C(=C/CC1=C(C=C2C(=C1O)C(=O)CC(O2)C3=CC=C(C=C3)O)O)/C)C
CH$IUPAC: InChI=1S/C25H28O5/c1-15(2)5-4-6-16(3)7-12-19-20(27)13-23-24(25(19)29)21(28)14-22(30-23)17-8-10-18(26)11-9-17/h5,7-11,13,22,26-27,29H,4,6,12,14H2,1-3H3/b16-7+
CH$LINK: INCHIKEY XYIQIBWIEGCVQY-FRKPEAEDSA-N
CH$LINK: PUBCHEM CID:10001495

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8839-1505.22
AC$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 1495.2 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 407.1882
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000i-0190300000-c8b52269c348affd5c4d
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  119.0542 191 191
  201.1313 22 22
  219.1427 28 28
  243.1405 81 81
  244.1440 21 21
  259.1372 31 31
  261.1515 22 22
  283.0645 48 48
  287.1319 999 999
  288.1351 140 140
  289.1384 25 25
  301.1461 40 40
  313.1468 45 45
  407.1882 411 411
  408.1913 94 94
//