ACCESSION: MSBNK-BS-BS001217
RECORD_TITLE: 5-Glc tricin (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2015.04.28)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 5-Glc tricin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₃H₂₄O₁₂
CH$EXACT_MASS: 492.1268
CH$SMILES: C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C(=C3)OC)O)OC)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)O
CH$IUPAC: InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)12-7-11(26)18-13(33-12)5-10(25)6-14(18)34-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3/t17-,20-,21+,22-,23-/m1/s1
CH$LINK: INCHIKEY FLSOTPIEFVBPBU-LDBVRRDLSA-N
CH$LINK: PUBCHEM CID:49800176

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.012
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 375.6 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0006-0000900002-2e9617c9413f92c200b7
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  116.9281 10 10
  271.0605 5 5
  406.1982 6 6
  490.1116 103 103
  491.1205 999 999
  492.1233 287 287
  493.1254 63 63
  494.1266 11 11
  590.0364 12 12
  591.0398 3 3
  621.0778 9 9
  622.0748 1 1
  623.1606 6 6
  636.0402 8 8
  982.2363 24 24
  983.2467 267 267
  984.2501 144 144
  985.2521 51 51
  986.2524 14 14
  987.2429 1 1
  1005.2263 20 20
  1006.2322 10 10
  1007.2338 2 2
  1474.3646 10 10
  1475.3772 64 64
  1476.3734 47 47
  1477.3778 21 21
  1478.3840 8 8
//