ACCESSION: MSBNK-RIKEN-PR304836
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$SPLASH: splash10-0ab9-1715900000-7daf85f1d2e4eb7c8c88
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  59.01191 44.0 44
  85.02527 8.0 8
  87.01193 9.0 9
  89.01715 13.0 13
  89.02373 49.0 49
  97.02575 9.0 9
  98.17924 8.0 8
  99.04527 9.0 9
  99.42368 9.0 9
  101.02345 158.0 158
  102.02789 8.0 8
  103.01809 10.0 10
  111.01246 9.0 9
  113.0236 53.0 53
  119.03191 74.0 74
  121.04312 9.0 9
  125.02482 104.0 104
  126.02993 10.0 10
  131.03072 18.0 18
  131.03622 29.0 29
  131.05177 16.0 16
  132.0433 11.0 11
  143.03651 34.0 34
  144.03429 9.0 9
  145.05196 9.0 9
  149.04622 8.0 8
  149.05432 14.0 14
  161.04324 151.0 151
  173.04292 9.0 9
  175.03986 20.0 20
  179.03815 9.0 9
  179.05453 115.0 115
  179.06392 22.0 22
  180.05351 11.0 11
  180.06755 13.0 13
  182.05946 7.0 7
  188.05647 9.0 9
  189.05649 9.0 9
  189.06628 7.0 7
  192.27791 15.0 15
  192.33638 10.0 10
  198.63377 9.0 9
  215.05876 8.0 8
  221.05286 8.0 8
  221.06836 121.0 121
  222.06859 19.0 19
  245.0535 9.0 9
  245.06409 17.0 17
  245.07594 8.0 8
  246.07106 9.0 9
  256.49933 13.0 13
  260.02325 16.0 16
  263.0748 18.0 18
  263.08868 16.0 16
  287.00958 8.0 8
  305.08585 8.0 8
  323.095 564.0 563
  323.11032 114.0 114
  324.08868 25.0 25
  324.10938 51.0 51
  325.57916 12.0 12
  336.1015 9.0 9
  411.1431 9.0 9
  456.15094 1000.0 999
  457.1517 206.0 206
  458.14487 12.0 12
  458.16171 31.0 31
  459.16409 13.0 13
  502.14624 43.0 43
  502.16907 8.0 8
//