ACCESSION: MSBNK-RIKEN-PR304829
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$SPLASH: splash10-0gw0-3910000000-b622c0d183e2c255468d
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  59.01197 32.0 32
  59.01456 59.0 59
  71.01277 57.0 57
  71.01689 56.0 56
  73.0303 54.0 54
  85.02814 53.0 53
  85.0319 119.0 119
  87.00352 34.0 34
  87.01151 26.0 26
  89.02333 1000.0 999
  95.01528 40.0 40
  96.02061 32.0 32
  97.02778 95.0 95
  99.00298 26.0 26
  101.0231 777.0 776
  101.03267 37.0 37
  102.02699 26.0 26
  113.02293 301.0 301
  119.03384 474.0 474
  120.04271 29.0 29
  121.03445 88.0 88
  125.01875 184.0 184
  125.02489 301.0 301
  126.02443 48.0 48
  129.02017 32.0 32
  131.03293 236.0 236
  131.0451 112.0 112
  139.0386 59.0 59
  141.95354 29.0 29
  143.03535 225.0 225
  147.04532 34.0 34
  149.04254 37.0 37
  149.86497 34.0 34
  151.04485 35.0 35
  159.03372 28.0 28
  159.04529 38.0 38
  161.0455 692.0 691
  162.04468 34.0 34
  175.03954 91.0 91
  179.05472 82.0 82
  189.05536 29.0 29
  203.07535 40.0 40
  221.06609 194.0 194
  221.07587 82.0 82
  222.07513 35.0 35
  245.07249 216.0 216
  245.99698 90.0 90
  246.0634 26.0 26
  263.06354 26.0 26
  263.07751 132.0 132
//