ACCESSION: MSBNK-RIKEN-PR304860
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$SPLASH: splash10-0iki-3910000000-655da591c4a41d89147a
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  59.0112 60.0 60
  59.02026 63.0 63
  71.01411 269.0 269
  71.6512 40.0 40
  72.01368 26.0 26
  73.03207 111.0 111
  83.01205 38.0 38
  85.02611 73.0 73
  89.02336 663.0 662
  90.02323 27.0 27
  90.30466 53.0 53
  91.02867 33.0 33
  97.02813 147.0 147
  99.01049 37.0 37
  101.02405 1000.0 999
  102.0247 34.0 34
  111.00452 84.0 84
  111.04347 26.0 26
  113.02383 664.0 663
  115.04599 26.0 26
  119.03487 349.0 349
  120.04331 50.0 50
  125.01883 139.0 139
  125.02436 196.0 196
  126.0296 33.0 33
  127.03189 36.0 36
  127.03774 60.0 60
  131.0367 324.0 324
  137.02487 34.0 34
  140.03606 28.0 28
  141.02058 43.0 43
  143.03633 191.0 191
  144.04044 28.0 28
  146.06837 28.0 28
  155.03574 101.0 101
  161.0433 607.0 606
  161.05396 114.0 114
  162.05251 44.0 44
  163.02571 26.0 26
  167.02997 36.0 36
  179.05516 199.0 199
  180.05632 26.0 26
  185.03827 28.0 28
  203.05615 55.0 55
  221.06583 330.0 330
  222.06773 28.0 28
  223.07097 30.0 30
  233.06395 57.0 57
  245.05052 48.0 48
  245.06435 245.0 245
  263.07419 65.0 65
//