ACCESSION: MSBNK-BS-BS003051
RECORD_TITLE: Pseudobaptigenin; LC-ESI-QTOF; MS2; CE:35 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.15)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Pseudobaptigenin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₆H₁₀O₅
CH$EXACT_MASS: 282.0528
CH$SMILES: C1(OC2=C(O1)C(=C(C(=C2[H])[H])C3=C(OC4=C(C3=O)C(=C(C(=C4[H])O[H])[H])[H])[H])[H])([H])[H]
CH$IUPAC: InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2
CH$LINK: CAS 90-29-9
CH$LINK: COMPTOX DTXSID70237982
CH$LINK: INCHIKEY KNJNBKINYHZUGC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5281805

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8803-1505.19
AC$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 684.6 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 281.0477
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0udi-0190000000-b6ecb3ccb54bdeacbe00
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  117.0357 49 49
  132.0237 55 55
  133.0302 93 93
  135.0101 85 85
  161.0247 24 24
  167.0531 23 23
  169.0665 31 31
  180.0616 24 24
  181.0661 21 21
  185.0614 23 23
  195.0467 59 59
  196.0539 49 49
  197.0630 52 52
  208.0548 63 63
  209.0631 86 86
  211.0418 31 31
  223.0422 320 320
  224.0489 311 311
  225.0569 215 215
  226.0541 46 46
  235.0414 21 21
  237.0580 23 23
  251.0366 198 198
  252.0449 225 225
  253.0526 999 999
  254.0565 203 203
  255.0594 31 31
  279.0331 31 31
  281.0477 89 89
//