ACCESSION: MSBNK-RIKEN-PR304820
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$SPLASH: splash10-0229-1915200000-a70b53e045702bafda02
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  59.01311 31.0 31
  71.01235 55.0 55
  71.01883 15.0 15
  85.0295 10.0 10
  87.00549 13.0 13
  89.02412 195.0 195
  90.02238 23.0 23
  90.02761 32.0 32
  95.00938 24.0 24
  97.02857 11.0 11
  97.03357 8.0 8
  98.03104 17.0 17
  99.0473 13.0 13
  101.02393 352.0 352
  102.02718 10.0 10
  103.03301 16.0 16
  110.71078 10.0 10
  111.01053 10.0 10
  111.04733 10.0 10
  113.02346 253.0 253
  114.02628 8.0 8
  119.03471 189.0 189
  120.03165 8.0 8
  122.0298 13.0 13
  125.02361 266.0 266
  125.25253 11.0 11
  126.02621 16.0 16
  127.02406 10.0 10
  127.03841 8.0 8
  131.03358 73.0 73
  133.06473 10.0 10
  135.04802 10.0 10
  136.4622 12.0 12
  137.02325 11.0 11
  143.03386 161.0 161
  144.03708 8.0 8
  145.04826 14.0 14
  147.04192 9.0 9
  149.03912 21.0 21
  159.03162 22.0 22
  160.02654 10.0 10
  161.04694 277.0 277
  163.05186 9.0 9
  167.03166 11.0 11
  173.04266 10.0 10
  177.05424 8.0 8
  179.05534 221.0 221
  180.06485 10.0 10
  181.05873 9.0 9
  185.06747 8.0 8
  188.05244 18.0 18
  188.06119 11.0 11
  203.05409 17.0 17
  215.86186 8.0 8
  221.06256 141.0 141
  222.07094 8.0 8
  223.07216 9.0 9
  229.50932 15.0 15
  233.06068 17.0 17
  233.07289 13.0 13
  245.06705 41.0 41
  263.07092 44.0 44
  263.07953 52.0 52
  264.07678 31.0 31
  294.10077 12.0 12
  317.11377 10.0 10
  322.97333 10.0 10
  323.09799 1000.0 999
  323.15375 8.0 8
  324.09134 24.0 24
  324.10519 119.0 119
  324.11444 48.0 48
  325.09427 26.0 26
  429.1492 9.0 9
  456.1535 480.0 480
  456.20026 10.0 10
//