ACCESSION: MSBNK-RIKEN-PR304859
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$SPLASH: splash10-0w29-4900000000-781723d1ad5030849c2d
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  55.01913 20.0 20
  59.0134 250.0 250
  59.70465 24.0 24
  68.99912 28.0 28
  71.01321 485.0 485
  72.26853 19.0 19
  81.03802 85.0 85
  83.01434 25.0 25
  83.05024 24.0 24
  85.02809 141.0 141
  85.03306 54.0 54
  87.0513 37.0 37
  87.35944 22.0 22
  89.02437 440.0 440
  95.01416 47.0 47
  97.02156 21.0 21
  97.03025 154.0 154
  99.00892 159.0 159
  101.02304 1000.0 999
  101.83544 38.0 38
  102.02558 34.0 34
  102.03065 19.0 19
  109.02853 27.0 27
  111.01081 69.0 69
  113.02461 417.0 417
  114.03045 42.0 42
  114.03533 44.0 44
  115.0421 37.0 37
  119.03237 343.0 343
  123.008 28.0 28
  125.02355 436.0 436
  126.03188 20.0 20
  126.89331 26.0 26
  129.03201 20.0 20
  131.03529 311.0 311
  131.04491 25.0 25
  132.03003 20.0 20
  132.03954 87.0 87
  133.02957 25.0 25
  133.0367 24.0 24
  135.04605 19.0 19
  137.24359 19.0 19
  140.0161 22.0 22
  141.01929 21.0 21
  143.03107 83.0 83
  143.04173 39.0 39
  144.03589 21.0 21
  145.04996 53.0 53
  155.03259 21.0 21
  161.0435 532.0 531
  161.06297 38.0 38
  174.04189 29.0 29
  175.03139 21.0 21
  179.05589 22.0 22
  221.06801 44.0 44
  222.06807 21.0 21
  245.07309 40.0 40
  263.07831 38.0 38
//