ACCESSION: MSBNK-BS-BS003027
RECORD_TITLE: Naringenin; LC-ESI-QTOF; MS2; CE:25 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.07.27)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Naringenin
CH$NAME: 4',5,7-Trihydroxyflavanone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₂O₅
CH$EXACT_MASS: 272.0685
CH$SMILES: C1([C@]([H])(OC2=C(C(=C(C(=C2C1=O)O[H])[H])O[H])[H])C3=C(C(=C(C(=C3[H])[H])O[H])[H])[H])([H])[H]
CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
CH$LINK: CAS 480-41-1
CH$LINK: COMPTOX DTXSID1022392
CH$LINK: INCHIKEY FTVWIRXFELQLPI-ZDUSSCGKSA-N
CH$LINK: PUBCHEM CID:439246

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.024
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8827-3005.18
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 554.4 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 271.065
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0gb9-0900000000-5295f7ce31d20a80235c
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  107.014 257 257
  119.051 999 999
  120.055 50 50
  145.031 23 23
  151.005 746 746
  152.007 41 41
  161.062 26 26
  165.021 49 49
  169.015 21 21
  177.021 36 36
  187.043 26 26
  227.073 21 21
  271.065 72 72
//