ACCESSION: MSBNK-BS-BS003338
RECORD_TITLE: Morin; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.09)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Morin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₀O₇
CH$EXACT_MASS: 302.0427
CH$SMILES: C1(=C(C(=C(C(=C1O[H])[H])O[H])C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])O[H])[H])[H]
CH$IUPAC: InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H
CH$LINK: CAS 11128-85-1
CH$LINK: COMPTOX DTXSID1022398
CH$LINK: INCHIKEY YXOLAZRVSSWPPT-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5281670

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.882-2005.27
AC$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 414 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 299.0208
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0fk9-0193000000-da94b75048715f96e77f
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  125.0239 95 95
  149.0225 45 45
  151.0020 175 175
  163.0020 26 26
  227.0343 135 135
  229.0468 52 52
  237.0189 30 30
  243.0298 29 29
  255.0300 89 89
  257.0442 27 27
  271.0255 999 999
  272.0288 95 95
  273.0374 33 33
  283.0252 21 21
  299.0208 250 250
  300.0240 33 33
  301.0363 523 523
  302.0389 31 31
//