ACCESSION: MSBNK-RIKEN-PR304843
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$SPLASH: splash10-0w2i-5900000000-ac29d422011dafccd1ce
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  51.51466 21.0 21
  55.01906 33.0 33
  59.01234 281.0 281
  67.05162 22.0 22
  71.01248 320.0 320
  71.04405 30.0 30
  73.0277 43.0 43
  79.0137 41.0 41
  79.02012 38.0 38
  81.03432 28.0 28
  83.01511 62.0 62
  83.02067 21.0 21
  85.02614 87.0 87
  87.00937 26.0 26
  89.02339 821.0 820
  89.03122 44.0 44
  90.02721 26.0 26
  92.39172 19.0 19
  96.01897 25.0 25
  97.02438 21.0 21
  97.03147 74.0 74
  99.01012 23.0 23
  100.02129 40.0 40
  101.0239 1000.0 999
  102.0267 21.0 21
  109.03165 21.0 21
  111.04219 60.0 60
  113.0228 650.0 649
  114.02718 19.0 19
  115.03349 23.0 23
  119.03578 291.0 291
  119.04744 47.0 47
  125.02461 252.0 252
  126.02595 70.0 70
  131.02579 36.0 36
  131.03578 331.0 331
  132.14369 26.0 26
  133.06966 30.0 30
  138.03035 30.0 30
  139.04971 24.0 24
  141.00903 23.0 23
  143.02939 20.0 20
  143.03993 56.0 56
  145.05507 24.0 24
  153.06049 30.0 30
  155.0321 44.0 44
  159.03059 28.0 28
  160.03255 23.0 23
  161.03569 83.0 83
  161.04532 250.0 250
  161.05927 19.0 19
  163.05653 25.0 25
  171.02112 19.0 19
  175.03603 47.0 47
  176.04315 21.0 21
  180.06392 31.0 31
  189.06094 25.0 25
  203.05614 26.0 26
  213.05562 22.0 22
  379.90131 21.0 21
//