ACCESSION: MSBNK-BS-BS003072
RECORD_TITLE: 3,5-Dimethoxy-4-hydroxyacetophenone; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2013.06.22)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3,5-Dimethoxy-4-hydroxyacetophenone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₀H₁₂O₄
CH$EXACT_MASS: 196.0736
CH$SMILES: C(C(=O)C1=C(C(=C(C(=C1[H])OC([H])([H])[H])O[H])OC([H])([H])[H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3
CH$LINK: CAS 2478-38-8
CH$LINK: COMPTOX DTXSID2062454
CH$LINK: INCHIKEY OJOBTAOGJIWAGB-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:17198

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.0083
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-3000
AC$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 287.4 sec

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

PK$SPLASH: splash10-0002-0926400000-f5e32a87af6bfe0f8677
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  165.0194 171 171
  180.0426 331 331
  195.0661 999 999
  196.0693 95 95
  253.0235 75 75
  263.0537 226 226
  286.9773 65 65
  297.0063 87 87
  307.0796 304 304
  325.0237 302 302
  330.9666 70 70
  331.0415 94 94
  340.9969 69 69
  369.0510 97 97
  397.1482 286 286
  413.1219 344 344
  414.1259 72 72
  475.0921 104 104
  481.0359 98 98
  491.0648 122 122
  534.0831 62 62
  686.1297 68 68
//