ACCESSION: MSBNK-RIKEN-PR304835
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$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 456.15113424783

PK$SPLASH: splash10-00di-2915100000-20458cb3f9637881dd36
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  56.98534 8.0 8
  59.01119 7.0 7
  59.01586 8.0 8
  71.01273 63.0 63
  73.03166 12.0 12
  75.89476 10.0 10
  83.01476 13.0 13
  85.02814 66.0 66
  87.00095 7.0 7
  87.00945 9.0 9
  89.02246 236.0 236
  89.02846 75.0 75
  90.02554 19.0 19
  91.02604 7.0 7
  95.01012 7.0 7
  97.02776 13.0 13
  99.00492 8.0 8
  101.02335 316.0 316
  102.02396 7.0 7
  107.03184 8.0 8
  112.01033 9.0 9
  113.01862 26.0 26
  113.02537 89.0 89
  115.00404 7.0 7
  115.03056 7.0 7
  115.39169 7.0 7
  119.03457 235.0 235
  120.03632 7.0 7
  125.02253 223.0 223
  126.02642 15.0 15
  131.03581 94.0 94
  133.03824 9.0 9
  135.04523 8.0 8
  137.02753 7.0 7
  139.03458 12.0 12
  139.04425 8.0 8
  143.03035 65.0 65
  144.03943 9.0 9
  149.04106 9.0 9
  149.04977 21.0 21
  150.0481 8.0 8
  152.21945 7.0 7
  155.03455 16.0 16
  158.06367 7.0 7
  160.0358 9.0 9
  161.04594 281.0 281
  161.06259 7.0 7
  162.04411 24.0 24
  162.05322 26.0 26
  167.03273 16.0 16
  171.02783 7.0 7
  171.8138 8.0 8
  175.04541 13.0 13
  179.05455 246.0 246
  180.05116 22.0 22
  180.05913 19.0 19
  188.05574 50.0 50
  189.0567 9.0 9
  191.93805 9.0 9
  203.05951 11.0 11
  215.06076 8.0 8
  221.06566 110.0 110
  222.06915 42.0 42
  231.05731 7.0 7
  233.06561 9.0 9
  234.07204 7.0 7
  245.04858 7.0 7
  245.0583 20.0 20
  245.0735 17.0 17
  261.44763 8.0 8
  263.07751 65.0 65
  265.08456 11.0 11
  294.08752 8.0 8
  322.37677 7.0 7
  323.09781 1000.0 999
  324.09598 73.0 73
  324.11023 25.0 25
  325.09027 16.0 16
  325.10587 18.0 18
  328.8598 7.0 7
  390.31805 9.0 9
  456.15158 358.0 358
  456.29559 7.0 7
//