ACCESSION: MSBNK-BS-BS003114
RECORD_TITLE: 4-Methylumbelliferone; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.09.05)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 4-Methylumbelliferone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₀H₈O₃
CH$EXACT_MASS: 176.0473
CH$SMILES: C(C1=C(C(=O)OC2=C1C(=C(C(=C2[H])O[H])[H])[H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
CH$LINK: CAS 5980-33-6
CH$LINK: COMPTOX DTXSID8025670
CH$LINK: INCHIKEY HSHNITRMYYLLCV-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5280567

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 0.028
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8772-3005.37
AC$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 345.6 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 175.045
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-00lr-0900000000-3fbf9ca915c0d92b76b8
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  103.058 46 46
  105.038 172 172
  109.033 31 31
  117.038 24 24
  119.054 999 999
  120.057 68 68
  123.049 202 202
  130.047 89 89
  131.054 265 265
  132.025 58 58
  132.058 34 34
  133.034 876 876
  134.037 68 68
  147.050 403 403
  148.053 35 35
  175.045 475 475
  176.049 46 46
//