MassBank Record: MSBNK-RIKEN_NPDepo-NGA00977
ACCESSION: MSBNK-RIKEN_NPDepo-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: 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$SPLASH: splash10-014i-0009020000-d599e11192ae7c56a695
PK$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
//
system version 2.2.8-SNAPSHOT