ACCESSION: MSBNK-BS-BS003763
RECORD_TITLE: 7-Hydroxy-3(4-methoxyphenyl) coumarin; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.01.04)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 7-Hydroxy-3(4-methoxyphenyl) coumarin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₆H₁₂O₄
CH$EXACT_MASS: 268.0736
CH$SMILES: C1=C(C=C2C(=C1)C=C(C(O2)=O)C3=CC=C(OC)C=C3)O
CH$IUPAC: InChI=1S/C16H12O4/c1-19-13-6-3-10(4-7-13)14-8-11-2-5-12(17)9-15(11)20-16(14)18/h2-9,17H,1H3
CH$LINK: CAS 66267-82-1
CH$LINK: INCHIKEY VGYCHSOZFBOOKO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5393174

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 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8806-1505.21
AC$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 808.2 sec

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

PK$SPLASH: splash10-014i-0090000000-ccacc5cd9c146bbeab1a
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  112.9856 4 4
  174.9558 2 2
  235.9252 2 2
  242.9432 3 3
  248.9597 3 3
  252.0418 13 13
  253.0470 2 2
  267.0660 999 999
  268.0691 116 116
  269.0717 12 12
  310.9308 2 2
  316.9479 1 1
  335.0550 7 7
  397.0250 2 2
  535.1385 4 4
  555.9975 2 2
  666.0228 5 5
//