ACCESSION: MSBNK-RIKEN-PR300660
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$SPLASH: splash10-0a6r-0447900000-e73b0ab78330e5b56422
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  53.52884 33.0 33
  85.02788 30.0 30
  95.00471 36.0 36
  127.03653 110.0 110
  127.72217 33.0 33
  145.0433 31.0 31
  145.05598 151.0 151
  163.05034 102.0 102
  163.05898 261.0 261
  163.06813 44.0 44
  163.08839 30.0 30
  221.08559 28.0 28
  278.09482 117.0 117
  286.80597 31.0 31
  289.07397 36.0 36
  289.09485 167.0 167
  296.11224 215.0 215
  297.10721 41.0 41
  297.12991 51.0 51
  297.14148 62.0 62
  307.0864 61.0 61
  324.50989 30.0 30
  325.08798 74.0 74
  325.11383 908.0 907
  326.10861 53.0 53
  326.12897 38.0 38
  326.54782 30.0 30
  327.11868 56.0 56
  458.09659 28.0 28
  458.15225 558.0 557
  458.17041 1000.0 999
//