MassBank Record: NGA00977



 Raffinose; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00977
RECORD_TITLE: Raffinose; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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-(+)-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$EXACT_MASS: 504.44614 CH$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$LINK: PUBCHEM CID:10102 CH$LINK: INCHIKEY MUPFEKGTMRGPLJ-OARNWLFOSA-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: splash10-014i-0009020000-d599e11192ae7c56a695 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 364.1 1.15 1 364.2 2.83 2 364.3 5.44 5 364.4 8.07 8 364.5 10.11 10 364.6 13.05 13 364.7 20.68 20 364.8 36.42 36 364.9 59.72 59 365.0 84.32 84 365.1 99.82 99 365.2 97.3 97 365.3 76.1 76 365.4 45.52 45 365.5 18.43 18 365.6 4.01 4 526.3 1.44 1 526.4 3.71 3 526.5 6.53 6 526.6 9.78 9 526.7 14.35 14 526.8 20.65 20 526.9 26.48 26 527.0 28.3 28 527.1 25.2 25 527.2 19.78 19 527.3 14.35 14 527.4 9.02 9 527.5 3.94 3 //