ACCESSION: MSBNK-RIKEN-PR300655
RECORD_TITLE: Amygdalin; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Amygdalin
CH$COMPOUND_CLASS: Cyanogenic glycosides
CH$FORMULA: C₂₀H₂₇NO₁₁
CH$EXACT_MASS: 457.432
CH$SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)C3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
CH$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+/m0/s1
CH$LINK: INCHIKEY XUCIJNAGGSZNQT-JHSLDZJXSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.319517
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 458.1656871

PK$SPLASH: splash10-052b-4971300000-a7561dbdad2b87224787
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  85.02645 461.0 461
  87.03574 62.0 62
  96.041 69.0 69
  97.03177 111.0 111
  98.03763 141.0 141
  109.02489 137.0 137
  127.03374 108.0 108
  127.05328 65.0 65
  134.05016 56.0 56
  134.05737 65.0 65
  142.04564 78.0 78
  144.06728 98.0 98
  145.04739 118.0 118
  145.05585 183.0 183
  146.061 75.0 75
  158.10307 85.0 85
  160.05959 88.0 88
  160.07175 59.0 59
  161.04199 65.0 65
  163.06163 503.0 502
  232.10405 65.0 65
  250.1019 141.0 141
  271.07953 65.0 65
  279.11703 85.0 85
  296.08777 69.0 69
  296.11368 1000.0 999
  297.11871 137.0 137
  325.11386 118.0 118
  325.13071 59.0 59
  384.17001 78.0 78
  458.16101 536.0 535
  458.19153 183.0 183
//