ACCESSION: MSBNK-BS-BS003348
RECORD_TITLE: Demethyl medicarpin; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.01.10)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Demethyl medicarpin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₂O₄
CH$EXACT_MASS: 256.0736
CH$SMILES: C1(C2(C(C3=C(O1)C(=C(C(=C3[H])[H])O[H])[H])(OC4=C2C(=C(C(=C4[H])O[H])[H])[H])[H])[H])([H])[H]
CH$IUPAC: InChI=1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2/t12-,15-/m0/s1
CH$LINK: INCHIKEY ODMIEGVTNZNSLD-WFASDCNBSA-N
CH$LINK: CAS 61135-91-9
CH$LINK: COMPTOX DTXSID80210024

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8747-1505.12
AC$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 493.8 sec

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

PK$SPLASH: splash10-0a4i-0390000000-48d2b18140610a914c5c
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  112.9857 337 337
  116.9286 102 102
  128.0121 71 71
  174.9560 59 59
  240.0451 82 82
  252.0430 65 65
  253.0511 212 212
  254.0565 108 108
  255.0666 999 999
  256.0708 208 208
  301.0714 105 105
  511.1403 67 67
//