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
100.2000 27742.6777 100
101.2000 20742.1992 74
106.2000 11667.5039 41
106.4000 7259.7720 25
107.3000 24631.3750 89
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109.2000 10889.4844 38
109.3000 24631.3984 89
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111.7000 7000.4927 24
113.2000 10630.3916 37
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115.2000 8815.4248 31
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120.4000 12186.0625 43
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125.1000 8815.4424 31
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130.8000 6222.6646 21
132.3000 29039.0703 105
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163.2000 7519.0684 26
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171.5000 20742.2070 74
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297.5000 11667.5020 41
297.6000 12186.0557 43
297.7000 11148.9453 39
298.6000 6741.2231 23
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307.6000 6741.2202 23
310.8000 16334.5020 58
311.5000 12185.7891 43
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313.3000 26964.8887 97
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325.3000 10111.8320 36
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//
system version 2.2.6-SNAPSHOT
