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MassBank Record: PR100500

Sucrose; 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: PR100500
RECORD_TITLE: Sucrose; 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$NAME: Sucrose
CH$NAME: Suc
CH$NAME: Fru(beta2-1alpha)Glc
CH$NAME: D-(+)-Saccharose
CH$NAME: Cane sugar
CH$NAME: alpha-D-Glucopyranosyl beta-D-fructofuranoside
CH$NAME: Microse
CH$COMPOUND_CLASS: Disaccharide
CH$FORMULA: C12H22O11
CH$EXACT_MASS: 342.11621
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@](CO)(O2)[C@@H](O)[C@H](O)[C@@H](CO)2
CH$IUPAC: InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
CH$LINK: CAS 57-50-1
CH$LINK: CHEMSPIDER 5768
CH$LINK: KAPPAVIEW KPC00997
CH$LINK: KEGG C00089
CH$LINK: KNAPSACK C00001151
CH$LINK: PUBCHEM CID:5988
CH$LINK: INCHIKEY CZMRCDWAGMRECN-UGDNZRGBSA-N
CH$LINK: COMPTOX DTXSID2021288

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 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$SPLASH: splash10-0fdx-9804000000-018a029ba3843a8db2bd
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  59.0153 599.8 418
  71.0149 1149 800
  85.0298 142 99
  89.0247 986.3 687
  101.0245 816.4 569
  113.0244 480.7 335
  119.0350 332.2 231
  131.0348 93.84 65
  143.0344 138.2 96
  161.0453 194 135
  179.0558 703.3 490
  341.1084 1434 999
//

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