MassBank Record: PR100702



 D-(+)-Cellotriose; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR100702
RECORD_TITLE: D-(+)-Cellotriose; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (2010.06.21, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., 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_METHOD 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$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$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 //