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MassBank Record: MSBNK-RIKEN-PR100542

D-(+)-Trehalose; 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)

ACCESSION: MSBNK-RIKEN-PR100542
RECORD_TITLE: D-(+)-Trehalose; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, 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$NAME: D-(+)-Trehalose
CH$NAME: Glc(alpha1-1alpha)Glc
CH$NAME: alpha-alpha-Trehalose
CH$NAME: Mycose
CH$NAME: alpha-D-Glucopyranosyl-alpha-D-glucopyranoside
CH$COMPOUND_CLASS: Disaccharide
CH$FORMULA: C12H22O11
CH$EXACT_MASS: 342.11621
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@@H](O2)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)2
CH$IUPAC: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
CH$LINK: CAS 99-20-7
CH$LINK: CHEMSPIDER 7149
CH$LINK: KEGG C01083
CH$LINK: KNAPSACK C00001152
CH$LINK: PUBCHEM CID:7427
CH$LINK: INCHIKEY HDTRYLNUVZCQOY-LIZSDCNHSA-N
CH$LINK: COMPTOX DTXSID3048102

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$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
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$FOCUSED_ION: PRECURSOR_M/Z 341.10841
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0fdx-8905000000-f4b4b3ad528ea3bf43c2
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  59.0152 355.5 386
  71.0148 581.4 631
  85.0298 91.98 100
  89.0249 516.9 561
  101.0245 592.9 644
  113.0245 261.1 284
  119.0348 212.6 231
  143.0354 82.99 90
  161.0457 107 116
  179.0561 385.5 419
  341.1084 920 999
//

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