MassBank Record: MSBNK-RIKEN_NPDepo-NGA01068
ACCESSION: MSBNK-RIKEN_NPDepo-NGA01068
RECORD_TITLE: Melezitose; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-004i-0004090000-88211d89f99c0178318a
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
346.3 1.66 1
346.4 3.6 3
346.5 6.56 6
346.6 8.65 8
346.7 8.88 8
346.8 9.31 9
346.9 12.14 12
347.0 15.57 15
347.1 15.53 15
347.2 11.12 11
347.3 5.56 5
347.4 2.01 2
364.2 1.89 1
364.3 3.37 3
364.4 5.4 5
364.5 6.8 6
364.6 6.76 6
364.7 6.72 6
364.8 10.54 10
364.9 21.22 21
365.0 36.15 36
365.1 46.12 46
365.2 42.66 42
365.3 27.21 27
365.4 10.25 10
365.5 1.12 1
526.3 1.12 1
526.4 2.1 2
526.5 6.5 6
526.6 16.99 16
526.7 33.19 33
526.8 51.68 51
526.9 69.33 69
527.0 84.41 84
527.1 95.15 95
527.2 98.78 98
527.3 91.85 91
527.4 71.34 71
527.5 40.59 40
527.6 12.01 11
527.7 0.0 0
//
system version 2.2.8-SNAPSHOT