ACCESSION: MSBNK-BS-BS003922
RECORD_TITLE: 2,3-Trans-3,4-cis-Leucocyanidin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.08.22)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 2,3-Trans-3,4-cis-Leucocyanidin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₄O₇
CH$EXACT_MASS: 306.0740
CH$SMILES: C1=CC(=C(C=C1[C@@H]2[C@H]([C@H](C3=C(C=C(C=C3O2)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15+/m0/s1
CH$LINK: CAS 93527-39-0
CH$LINK: COMPTOX DTXSID70331530
CH$LINK: INCHIKEY SBZWTSHAFILOTE-SOUVJXGZSA-N
CH$LINK: PUBCHEM CID:440833

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8371-1505.14
AC$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 85.8 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 303.05
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0fb9-0900000000-6485766e32e558575478
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  109.0309 128 128
  121.0311 255 255
  123.0459 146 146
  125.0257 999 999
  126.0312 326 326
  137.0250 506 506
  147.0469 126 126
  149.0255 166 166
  150.0321 107 107
  151.0048 279 279
  151.0421 87 87
  152.0123 135 135
  153.0206 584 584
  154.0274 153 153
  159.0448 82 82
  171.0456 60 60
  174.0319 72 72
  175.0420 110 110
  185.0622 63 63
  187.0418 67 67
  188.0482 78 78
  189.0546 88 88
  213.0573 59 59
  228.0420 66 66
  229.0508 153 153
  257.0464 105 105
//