ACCESSION: MSBNK-RIKEN-PR304852
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$SPLASH: splash10-0ab9-1915800000-929081ac44d69edf1f2a
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  59.01561 14.0 14
  71.01157 11.0 11
  81.03337 11.0 11
  87.0097 10.0 10
  89.02134 70.0 70
  89.02651 39.0 39
  91.34222 15.0 15
  97.02568 10.0 10
  98.02906 9.0 9
  99.04913 9.0 9
  100.99191 10.0 10
  101.02407 121.0 121
  101.03012 24.0 24
  102.02781 11.0 11
  107.03795 13.0 13
  111.04143 9.0 9
  113.02531 191.0 191
  113.03851 14.0 14
  114.02833 12.0 12
  115.04102 12.0 12
  119.03382 180.0 180
  119.05 16.0 16
  120.03783 17.0 17
  120.29182 15.0 15
  125.01944 18.0 18
  125.02653 85.0 85
  126.03045 11.0 11
  131.02806 12.0 12
  131.03452 30.0 30
  132.03734 10.0 10
  143.03401 60.0 60
  153.02461 12.0 12
  153.50771 10.0 10
  159.02803 23.0 23
  161.04517 154.0 154
  162.05211 26.0 26
  167.03856 9.0 9
  175.61894 10.0 10
  178.06366 10.0 10
  179.05515 173.0 173
  180.05901 11.0 11
  185.0526 11.0 11
  185.98279 9.0 9
  205.84595 11.0 11
  217.54846 13.0 13
  221.0643 114.0 114
  222.73152 10.0 10
  263.07474 82.0 82
  264.08377 10.0 10
  323.09698 713.0 712
  324.08194 15.0 15
  324.09854 63.0 63
  324.1124 40.0 40
  326.1098 10.0 10
  456.14749 1000.0 999
  457.1355 46.0 46
  457.15167 152.0 152
  458.14499 37.0 37
  458.66754 9.0 9
  502.15283 87.0 87
  502.1763 23.0 23
//