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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)

ACCESSION: NGA00977
RECORD_TITLE: Raffinose; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, 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$EXACT_MASS: 504.4461
CH$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$SPLASH: splash10-014i-0009020000-d599e11192ae7c56a695
PK$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
//

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