MassBank Record: MSBNK-RIKEN_NPDepo-CB000276
ACCESSION: MSBNK-RIKEN_NPDepo-CB000276
RECORD_TITLE: Amygdalin; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C20H27NO11
COMMENT: Bottle Name:Amygdalin
COMMENT: PRIME Parent Name:Amygdalin
COMMENT: PRIME in-house No.:V0293, Glycosides, Nitriles
CH$NAME: Amygdaloside
CH$NAME: Laenitrile
CH$NAME: Mandelonitrile-beta-gentiobioside
CH$NAME: Amygdalin
CH$COMPOUND_CLASS: Carbohydrates
CH$FORMULA: C20H27NO11
CH$EXACT_MASS: 457.4383
CH$SMILES: N#CC(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
CH$IUPAC: InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1
CH$LINK: CAS
29883-15-6
CH$LINK: CHEMSPIDER
570897
CH$LINK: INCHIKEY
XUCIJNAGGSZNQT-SWRVSKMJSA-N
CH$LINK: PUBCHEM
CID:34751
AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-0746900004-ffd7a41425bb8e60b748
PK$NUM_PEAK: 404
PK$PEAK: m/z int. rel.int.
100.1000 13741.7197 49
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101.2000 20742.1992 74
106.2000 11667.5039 41
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//
