ACCESSION: MSBNK-BS-BS003920
RECORD_TITLE: 2,3-Trans-3,4-trans-Leucocyanidin; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.08.20)
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1500
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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0ufr-0696101000-edfdbd9489a088bbb600
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  116.9281 21 21
  123.0436 19 19
  125.0241 417 417
  126.0295 108 108
  137.0243 93 93
  149.0237 13 13
  151.0031 162 162
  151.0397 58 58
  152.0091 40 40
  153.0190 788 788
  154.0248 228 228
  155.0282 20 20
  163.0029 23 23
  165.0188 90 90
  166.0240 13 13
  177.0190 87 87
  178.9982 14 14
  181.0141 6 6
  217.0497 65 65
  221.0069 6 6
  231.0661 22 22
  236.9708 35 35
  241.0496 117 117
  242.0552 28 28
  243.0282 37 37
  245.0444 124 124
  246.0497 28 28
  257.0446 272 272
  258.0497 91 91
  259.0597 114 114
  260.0651 28 28
  275.0555 669 669
  276.0604 261 261
  277.0654 51 51
  285.0396 762 762
  286.0446 273 273
  287.0505 77 77
  301.0346 79 79
  302.0410 6 6
  303.0503 999 999
  304.0553 371 371
  305.0646 243 243
  306.0710 71 71
  309.0369 61 61
  319.0447 44 44
  325.0328 7 7
  327.0462 65 65
  357.9770 46 46
  371.0071 88 88
  372.0096 12 12
  387.0022 41 41
  388.0021 7 7
  389.0160 8 8
  404.9892 7 7
  447.9724 48 48
  449.9874 152 152
  450.9933 72 72
  481.0730 47 47
  482.0771 7 7
  499.9676 20 20
  607.1111 66 66
  608.1119 53 53
  609.1207 101 101
  610.1265 63 63
  611.1378 96 96
  612.1434 61 61
//