ACCESSION: MSBNK-BS-BS001218
RECORD_TITLE: 5-Glc tricin (NMR); LC-ESI-QTOF; MS2; CE:37 eV; [M-H]-
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 37 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
AC$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$FOCUSED_ION: PRECURSOR_M/Z 491.1205
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-004i-0059000000-ac143d50ef411d55bbfa
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  107.0123 2 2
  151.0027 10 10
  161.0243 2 2
  215.0306 3 3
  226.0267 19 19
  227.0333 31 31
  228.0384 4 4
  229.0155 2 2
  239.0338 1 1
  241.0501 7 7
  242.0216 7 7
  242.0504 2 2
  243.0291 57 57
  244.0335 7 7
  253.0100 1 1
  255.0287 25 25
  256.0366 3 3
  257.0421 1 1
  269.0449 5 5
  270.0165 22 22
  270.0474 1 1
  271.0245 295 295
  272.0276 44 44
  283.0228 3 3
  284.0316 11 11
  285.0399 64 64
  285.0755 4 4
  286.0444 9 9
  297.0387 8 8
  299.0194 424 424
  300.0231 114 114
  300.0629 6 6
  301.0281 15 15
  312.0248 3 3
  313.0344 74 74
  314.0425 270 270
  315.0476 70 70
  316.0521 10 10
  327.0484 9 9
  328.0578 23 23
  329.0665 999 999
  330.0692 191 191
  331.0707 25 25
  343.0782 2 2
  371.0768 20 20
  372.0778 3 3
  447.0934 10 10
  461.0711 17 17
  475.0878 33 33
  476.0951 23 23
  477.0953 5 5
  491.1171 77 77
  492.1219 20 20
//