ACCESSION: MSBNK-RIKEN_NPDepo-NGA01067
RECORD_TITLE: Melezitose; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
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: 504.4461
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: CHEMSPIDER 83787
CH$LINK: INCHIKEY QWIZNVHXZXRPDR-WSCXOGSTSA-N
CH$LINK: COMPTOX DTXSID20883458
CH$LINK: PUBCHEM CID:92817

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$SPLASH: splash10-004i-0000090000-9681a8f5b71dbb1cc893
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  525.8 1.21 1
  525.9 2.34 2
  526.0 4.13 4
  526.1 6.4 6
  526.2 8.82 8
  526.3 11.15 11
  526.4 13.68 13
  526.5 17.31 17
  526.6 22.52 22
  526.7 29.03 29
  526.8 38.04 38
  526.9 53.0 52
  527.0 74.33 74
  527.1 94.02 93
  527.2 99.54 99
  527.3 84.43 84
  527.4 54.34 54
  527.5 23.13 23
  527.6 4.28 4
//