ACCESSION: MSBNK-BS-BS003762
RECORD_TITLE: 7-Hydroxy-3(4-methoxyphenyl) coumarin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$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$FOCUSED_ION: PRECURSOR_M/Z 267.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-00di-0090000000-9fd646d60e48c6cdd3ce
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  167.0491 17 17
  168.0569 15 15
  180.0587 13 13
  195.0449 112 112
  196.0520 67 67
  196.0762 10 10
  197.0570 13 13
  208.0531 12 12
  223.0396 888 888
  224.0467 999 999
  225.0504 102 102
  226.0541 15 15
  252.0421 437 437
  253.0447 53 53
//