ACCESSION: MSBNK-RIKEN_NPDepo-NGA00979
RECORD_TITLE: Raffinose; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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-(+)-Raffinose pentahydrate
COMMENT: PRIME Parent Name:D-Raffinose
COMMENT: PRIME in-house No.:V0044, Polysaccharides

CH$NAME: Gal(alpha1-6)Glc(alpha1-2beta)Fruf
CH$NAME: 6G-alpha-D-galactosylsucrose
CH$NAME: Raffinose
CH$NAME: Gossypose
CH$NAME: Melitose
CH$NAME: Melitriose
CH$COMPOUND_CLASS: Carbohydrates
CH$FORMULA: C₁₈H₃₂O₁₆
CH$EXACT_MASS: 504.4461
CH$SMILES: OC[C@@H]1O[C@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6+,7-,8+,9-,10+,11+,12+,13-,14-,15-,16+,17-,18-/m1/s1
CH$LINK: CAS 512-69-6
CH$LINK: CHEMSPIDER 10102
CH$LINK: INCHIKEY MUPFEKGTMRGPLJ-OARNWLFOSA-N
CH$LINK: PUBCHEM CID:44655806

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$SPLASH: splash10-004i-0000090000-62a431eb46435796c9c3
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  526.3 1.85 1
  526.4 3.43 3
  526.5 7.95 7
  526.6 17.59 17
  526.7 34.0 33
  526.8 55.89 55
  526.9 77.89 77
  527.0 93.62 93
  527.1 99.97 99
  527.2 96.76 96
  527.3 83.67 83
  527.4 61.07 61
  527.5 33.96 33
  527.6 11.25 11
  527.7 1.09 1
//