ACCESSION: MSBNK-RIKEN-PR100702
RECORD_TITLE: D-(+)-Cellotriose; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: D-(+)-Cellotriose
CH$NAME: Glc(beta1-4)Glc(beta1-4)Glc
CH$NAME: O-beta-D-Glucopyranosyl-(1-4)-O-beta-D-Glucopyranosyl-(1-4)-D-Glucose
CH$COMPOUND_CLASS: Oligosaccharide
CH$FORMULA: C₁₈H₃₂O₁₆
CH$EXACT_MASS: 504.16903
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]([C@@H](CO)3)[C@H](O)[C@@H](O)[C@@H](O3)O[C@H]([C@@H](CO)2)[C@H](O)[C@@H](O)[C@H](O)O2
CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1
CH$LINK: CAS 33404-34-1
CH$LINK: CHEMSPIDER 389778
CH$LINK: KEGG C06219
CH$LINK: PUBCHEM CID:440950
CH$LINK: INCHIKEY FYGDTMLNYKFZSV-CSHPIKHBSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 503.16123
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-5900000000-27f7b5f2cabd4414a71a
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  59.0164 20.27 59
  71.0165 76.35 221
  73.0318 114.2 330
  81.0371 12.34 36
  83.0153 30.36 88
  85.0315 15.78 46
  87.0111 11.58 34
  89.0268 33.57 97
  97.0316 106.9 309
  101.0265 181.5 525
  113.0271 36.21 105
  115.0412 21.48 62
  119.0380 13 38
  125.0271 16.29 47
  143.0374 50.34 146
  161.0479 345.2 999
  179.0590 84.08 243
  221.0714 20.54 59
  263.0825 22.71 66
  341.1170 61.12 177
  383.1283 11.26 33
  425.1367 26.91 78
  503.1612 13.72 40
//