ACCESSION: MSBNK-RIKEN-PR304844
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$SPLASH: splash10-0ir9-3910000000-c4dd8709ff382e784314
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  59.0134 95.0 95
  69.49894 24.0 24
  71.01276 518.0 517
  71.34811 25.0 25
  73.02917 29.0 29
  81.03561 45.0 45
  85.02696 44.0 44
  85.03352 89.0 89
  89.02298 743.0 742
  90.02509 25.0 25
  97.03246 77.0 77
  101.02347 1000.0 999
  101.04005 31.0 31
  111.00701 36.0 36
  111.03955 29.0 29
  113.02412 707.0 706
  115.02686 29.0 29
  116.37958 27.0 27
  119.03494 502.0 501
  121.0332 28.0 28
  123.03977 33.0 33
  125.02282 249.0 249
  129.02161 32.0 32
  131.03288 256.0 256
  132.03047 24.0 24
  138.03552 47.0 47
  141.01845 56.0 56
  142.01939 36.0 36
  143.03183 60.0 60
  143.03717 69.0 69
  147.04536 32.0 32
  149.04985 97.0 97
  159.03171 76.0 76
  159.04922 27.0 27
  161.04446 471.0 471
  162.05208 33.0 33
  162.05655 84.0 84
  175.03511 27.0 27
  175.04591 67.0 67
  178.06136 52.0 52
  179.06236 93.0 93
  185.05194 52.0 52
  186.04277 25.0 25
  189.05156 107.0 107
  189.06256 51.0 51
  203.0609 28.0 28
  221.05531 29.0 29
  221.06883 128.0 128
  245.07027 242.0 242
  263.07651 116.0 116
  323.10049 29.0 29
//