ACCESSION: MSBNK-RIKEN-PR304828
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$SPLASH: splash10-03dr-5900000000-345ae5caa0f0f148c12c
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  59.01406 214.0 214
  69.0363 48.0 48
  71.01115 300.0 300
  71.01771 41.0 41
  71.35487 27.0 27
  73.02932 204.0 204
  81.03648 28.0 28
  83.01575 64.0 64
  85.02947 104.0 104
  87.00465 92.0 92
  87.01101 35.0 35
  87.04383 50.0 50
  89.02371 1000.0 999
  90.0288 88.0 88
  95.00984 25.0 25
  97.02526 196.0 196
  98.99563 28.0 28
  99.00659 28.0 28
  101.02441 602.0 601
  102.02241 27.0 27
  102.02628 62.0 62
  103.05224 78.0 78
  107.00919 78.0 78
  111.005 36.0 36
  111.01064 53.0 53
  113.02242 786.0 785
  114.02785 49.0 49
  117.8981 41.0 41
  119.02569 39.0 39
  119.03445 216.0 216
  121.03506 43.0 43
  125.02453 569.0 568
  126.78025 35.0 35
  128.84116 27.0 27
  131.02924 43.0 43
  131.03831 183.0 183
  132.03542 63.0 63
  132.0439 28.0 28
  133.06482 32.0 32
  135.04512 27.0 27
  139.00124 42.0 42
  141.01164 28.0 28
  143.03329 294.0 294
  149.03966 25.0 25
  159.02782 38.0 38
  161.04247 567.0 566
  161.19516 28.0 28
  173.04575 35.0 35
  175.03223 60.0 60
  175.04468 48.0 48
  180.06219 29.0 29
  203.06578 83.0 83
  221.06114 35.0 35
  221.0733 35.0 35
  233.07143 28.0 28
  245.07162 32.0 32
//