ACCESSION: MSBNK-RIKEN-PR304851
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$SPLASH: splash10-00di-2924100000-927c344c1ac7261c37b0
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  53.03852 8.0 8
  59.0127 16.0 16
  59.01582 14.0 14
  71.014 69.0 69
  73.02614 7.0 7
  75.00858 8.0 8
  78.11195 7.0 7
  83.01124 8.0 8
  87.01039 10.0 10
  89.02407 263.0 263
  89.04314 8.0 8
  90.02444 15.0 15
  90.02893 11.0 11
  97.03047 25.0 25
  99.00653 45.0 45
  99.04576 7.0 7
  101.02367 252.0 252
  103.02956 8.0 8
  107.03056 10.0 10
  111.00694 33.0 33
  111.20551 7.0 7
  113.02541 199.0 199
  114.02966 21.0 21
  115.03156 8.0 8
  119.03403 257.0 257
  120.03283 22.0 22
  123.00296 9.0 9
  124.68487 7.0 7
  125.02323 146.0 146
  131.03658 108.0 108
  137.02504 7.0 7
  140.01332 8.0 8
  143.0352 181.0 181
  144.03569 15.0 15
  145.05437 12.0 12
  149.04706 67.0 67
  150.04774 8.0 8
  155.03171 10.0 10
  159.02473 7.0 7
  159.03653 7.0 7
  161.04213 156.0 156
  161.04802 153.0 153
  162.04631 15.0 15
  162.06654 7.0 7
  163.05199 9.0 9
  167.03096 21.0 21
  168.03624 19.0 19
  173.0433 17.0 17
  175.03978 7.0 7
  176.03563 12.0 12
  179.05652 244.0 244
  180.05112 24.0 24
  185.04604 8.0 8
  188.04808 7.0 7
  188.06174 11.0 11
  189.05496 18.0 18
  195.16231 9.0 9
  203.05463 14.0 14
  204.06081 10.0 10
  221.06506 174.0 174
  222.07724 23.0 23
  228.64517 8.0 8
  231.06673 8.0 8
  233.06212 8.0 8
  236.43436 7.0 7
  245.06639 33.0 33
  245.08388 9.0 9
  246.07709 7.0 7
  263.07782 180.0 180
  264.07364 9.0 9
  264.08377 10.0 10
  265.07159 8.0 8
  285.46512 12.0 12
  293.08954 10.0 10
  323.0976 1000.0 999
  323.24576 9.0 9
  324.10168 107.0 107
  325.09793 19.0 19
  325.1116 6.0 6
  456.14926 377.0 377
//