MassBank Record: NGA01066



 Melezitose; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01066
RECORD_TITLE: Melezitose; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C18H32O16
COMMENT: Bottle Name:D-(+)-Melezitose monohydrate / D-(+)-Melezitose hydrate
COMMENT: PRIME Parent Name:D-Melezitose
COMMENT: PRIME in-house No.:?V0068 S0210, Polysaccharides (?V0068: D-Melezitose, ?S0210: D-Melezitose)

CH$NAME: Glc(alpha1-3)Fruf(beta2-1alpha)Glc CH$NAME: Melizitose CH$NAME: O-alpha-D-Glucopyranosyl-(1-3)-beta-D-fructofuranosyl-alpha-D-glucopyranoside / Glc(alpha1-3)Fruf(beta2-1alpha)Glc CH$NAME: O-alpha-D-Glucopyranosyl-(1-3)-beta-D-fructofuranosyl-alpha-D-glucopyranoside CH$NAME: Melezitose CH$COMPOUND_CLASS: Carbohydrates CH$FORMULA: C18H32O16 CH$EXACT_MASS: 504.44614 CH$SMILES: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O CH$IUPAC: InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1 CH$LINK: CAS 597-12-6 CH$LINK: PUBCHEM CID:83787 CH$LINK: INCHIKEY QWIZNVHXZXRPDR-WSCXOGSTSA-N
AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
PK$SPLASH: splash10-004i-0000090000-150b86b415253a76941d PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 526.2 2.06 2 526.3 3.12 3 526.4 5.26 5 526.5 12.4 12 526.6 28.12 28 526.7 52.33 52 526.8 77.51 77 526.9 94.12 94 527.0 99.5 99 527.1 99.42 99 527.2 98.27 98 527.3 91.01 90 527.4 70.11 70 527.5 38.8 38 527.6 11.63 11 527.7 0.17 0 //