ACCESSION: MSBNK-RIKEN-PR304821
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$SMILES: OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O
CH$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
CH$LINK: INCHIKEY XUCIJNAGGSZNQT-UHFFFAOYSA-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.327617
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 502.15661355183

PK$SPLASH: splash10-0ab9-2626900000-d64d1e60d7ecebf7487d
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  59.01286 12.0 12
  71.01414 66.0 66
  73.02663 8.0 8
  73.03033 24.0 24
  75.37637 8.0 8
  81.03564 10.0 10
  87.00871 33.0 33
  89.02456 169.0 169
  89.14269 8.0 8
  99.00588 10.0 10
  101.02307 152.0 152
  109.02289 10.0 10
  111.00438 10.0 10
  112.01633 8.0 8
  113.02378 98.0 98
  114.0307 11.0 11
  119.03471 139.0 139
  120.03775 12.0 12
  125.01895 20.0 20
  125.02657 67.0 67
  126.03315 9.0 9
  127.038 12.0 12
  131.0332 59.0 59
  131.04147 18.0 18
  132.03844 9.0 9
  140.04245 11.0 11
  143.02925 22.0 22
  143.03694 30.0 30
  144.03474 17.0 17
  145.05434 13.0 13
  149.04018 8.0 8
  161.0437 102.0 102
  162.05 18.0 18
  175.04239 9.0 9
  179.05568 203.0 203
  180.0621 10.0 10
  181.06065 10.0 10
  189.05196 16.0 16
  198.95689 9.0 9
  203.05551 15.0 15
  203.06407 12.0 12
  221.05096 8.0 8
  221.0661 90.0 90
  221.08305 12.0 12
  222.07759 16.0 16
  224.07709 9.0 9
  231.08376 11.0 11
  232.07047 9.0 9
  245.06541 51.0 51
  246.616 11.0 11
  263.06497 8.0 8
  263.08401 54.0 54
  268.77078 9.0 9
  294.08994 17.0 17
  295.09937 10.0 10
  323.09781 839.0 838
  323.1243 15.0 15
  324.10214 162.0 162
  325.10455 23.0 23
  411.13681 11.0 11
  415.07361 11.0 11
  456.14706 1000.0 999
  456.18747 12.0 12
  457.15036 298.0 298
  457.17798 64.0 64
  458.15594 54.0 54
  459.1286 11.0 11
  459.17816 13.0 13
  460.14764 13.0 13
  502.12357 8.0 8
  502.16129 28.0 28
  502.18121 22.0 22
//