ACCESSION: MSBNK-BS-BS003919
RECORD_TITLE: 2,3-Trans-3,4-trans-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$NAME: 2,3-Trans-3,4-trans-Leucocyanidin
CH$NAME: Trans,trans-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$IUPAC: InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14+,15-/m1/s1
CH$LINK: CAS 480-17-1
CH$LINK: INCHIKEY SBZWTSHAFILOTE-QLFBSQMISA-N
CH$LINK: PUBCHEM CID:155206

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 0.018
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8388-1505.15
AC$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 115.2 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 303.0515
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-004r-0591000000-e96e5118c1fd0f849dad
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  125.0252 999 999
  126.0299 160 160
  137.0226 164 164
  149.0242 48 48
  153.0190 192 192
  165.0194 92 92
  177.0194 109 109
  217.0505 83 83
  231.0654 79 79
  241.0514 178 178
  242.0545 67 67
  243.0291 57 57
  245.0456 344 344
  246.0544 87 87
  257.0460 182 182
  258.0503 59 59
  259.0616 102 102
  275.0559 414 414
  276.0610 228 228
  285.0403 687 687
  286.0444 366 366
  301.0357 49 49
  303.0515 317 317
  304.0557 139 139
  305.0700 55 55
//