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MassBank Record: MSBNK-BS-BS003923

2,3-Trans-3,4-cis-Leucocyanidin; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-

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

ACCESSION: MSBNK-BS-BS003923
RECORD_TITLE: 2,3-Trans-3,4-cis-Leucocyanidin; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8372-1505.14
AC$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$SPLASH: splash10-0fb9-0930000000-f55130580bbd8b0b45e4
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  109.0297 63 63
  121.0293 66 66
  123.0449 40 40
  125.0254 999 999
  126.0308 234 234
  137.0248 250 250
  149.0264 156 156
  150.0309 37 37
  151.0048 103 103
  151.0418 40 40
  152.0118 48 48
  153.0201 500 500
  154.0263 163 163
  163.0052 46 46
  165.0191 37 37
  175.0418 75 75
  177.0192 62 62
  178.9995 32 32
  189.0564 43 43
  199.0417 34 34
  213.0560 52 52
  217.0518 126 126
  218.0572 58 58
  229.0510 79 79
  230.0578 45 45
  231.0661 36 36
  241.0525 107 107
  242.0573 32 32
  243.0329 31 31
  256.0389 46 46
  257.0468 220 220
  258.0536 81 81
  275.0571 72 72
  276.0616 35 35
  285.0413 191 191
  286.0461 86 86
//

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