ACCESSION: MSBNK-RIKEN-PR308733
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: Annotation level-1

CH$NAME: Amygdalin
CH$COMPOUND_CLASS: Others
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.33
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 502.15661

PK$SPLASH: splash10-0ab9-2626900000-770edad3053ff457bd3e
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  59.01286 28.0 12
  71.01414 152.0 66
  73.02663 18.0 8
  73.03033 56.0 24
  75.37637 18.0 8
  81.03564 24.0 10
  87.00871 76.0 33
  89.02456 390.0 168
  89.14269 18.0 8
  99.00588 24.0 10
  101.02307 352.0 152
  109.02289 23.0 10
  111.00438 22.0 9
  112.01633 19.0 8
  113.02378 227.0 98
  114.0307 25.0 11
  119.03471 321.0 139
  120.03775 28.0 12
  125.01895 46.0 20
  125.02657 156.0 67
  126.03315 21.0 9
  127.038 28.0 12
  131.0332 136.0 59
  131.04147 42.0 18
  132.03844 20.0 9
  140.04245 26.0 11
  143.02925 50.0 22
  143.03694 69.0 30
  144.03474 40.0 17
  145.05434 29.0 13
  149.04018 18.0 8
  161.0437 236.0 102
  162.05 41.0 18
  175.04239 21.0 9
  179.05568 470.0 203
  180.0621 22.0 9
  181.06065 24.0 10
  189.05196 37.0 16
  198.95689 21.0 9
  203.05551 35.0 15
  203.06407 27.0 12
  221.05096 18.0 8
  221.0661 209.0 90
  221.08305 27.0 12
  222.07759 37.0 16
  224.07709 21.0 9
  231.08376 26.0 11
  232.07047 20.0 9
  245.06541 117.0 51
  246.616 26.0 11
  263.06497 18.0 8
  263.08401 125.0 54
  268.77078 20.0 9
  294.08994 39.0 17
  295.09937 22.0 9
  323.09781 1942.0 838
  323.1243 34.0 15
  324.10214 375.0 162
  325.10455 54.0 23
  411.13681 26.0 11
  415.07361 26.0 11
  456.14706 2314.0 999
  456.18747 27.0 12
  457.15036 689.0 297
  457.17798 148.0 64
  458.15594 124.0 54
  459.1286 26.0 11
  459.17816 30.0 13
  460.14764 30.0 13
  502.12357 18.0 8
  502.16129 65.0 28
  502.18121 51.0 22
//