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MassBank Record: MSBNK-BS-BS003924

2,3-Trans-3,4-cis-Leucocyanidin; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-BS-BS003924
RECORD_TITLE: 2,3-Trans-3,4-cis-Leucocyanidin; LC-ESI-QTOF; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019
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$FOCUSED_ION: PRECURSOR_M/Z 303.0525
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-004r-0791000000-10ab351997f48e512657
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  125.0254 895 895
  126.0314 224 224
  137.0253 169 169
  149.0251 56 56
  151.0058 50 50
  153.0204 473 473
  154.0263 109 109
  165.0214 75 75
  166.0264 41 41
  175.0392 41 41
  177.0200 107 107
  178.9998 41 41
  181.0146 44 44
  217.0516 35 35
  231.0660 38 38
  241.0516 192 192
  242.0564 52 52
  243.0299 36 36
  245.0458 37 37
  257.0464 196 196
  258.0516 69 69
  259.0621 88 88
  260.0695 38 38
  275.0574 498 498
  276.0624 210 210
  277.0662 35 35
  285.0415 999 999
  286.0473 357 357
  287.0533 44 44
  303.0525 362 362
  304.0577 163 163
  305.0673 75 75
//

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