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MassBank Record: MSBNK-RIKEN-PR308732

Amygdalin; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR308732
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: Annotation level-1

CH$NAME: Amygdalin
CH$COMPOUND_CLASS: Others
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.33
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 456.15113

PK$SPLASH: splash10-0229-1915200000-2f5dbaa2180456ba6995
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  59.01311 70.0 31
  71.01235 126.0 55
  71.01883 34.0 15
  85.0295 22.0 10
  87.00549 30.0 13
  89.02412 446.0 195
  90.02238 52.0 23
  90.02761 73.0 32
  95.00938 54.0 24
  97.02857 26.0 11
  97.03357 19.0 8
  98.03104 38.0 17
  99.0473 30.0 13
  101.02393 805.0 352
  102.02718 24.0 10
  103.03301 37.0 16
  110.71078 23.0 10
  111.01053 24.0 10
  111.04733 24.0 10
  113.02346 578.0 253
  114.02628 19.0 8
  119.03471 431.0 188
  120.03165 18.0 8
  122.0298 29.0 13
  125.02361 608.0 266
  125.25253 26.0 11
  126.02621 37.0 16
  127.02406 22.0 10
  127.03841 18.0 8
  131.03358 167.0 73
  133.06473 24.0 10
  135.04802 24.0 10
  136.4622 27.0 12
  137.02325 26.0 11
  143.03386 369.0 161
  144.03708 19.0 8
  145.04826 33.0 14
  147.04192 20.0 9
  149.03912 49.0 21
  159.03162 51.0 22
  160.02654 24.0 10
  161.04694 634.0 277
  163.05186 20.0 9
  167.03166 25.0 11
  173.04266 24.0 10
  177.05424 18.0 8
  179.05534 505.0 221
  180.06485 23.0 10
  181.05873 21.0 9
  185.06747 18.0 8
  188.05244 41.0 18
  188.06119 25.0 11
  203.05409 40.0 17
  215.86186 18.0 8
  221.06256 323.0 141
  222.07094 18.0 8
  223.07216 20.0 9
  229.50932 35.0 15
  233.06068 40.0 17
  233.07289 30.0 13
  245.06705 94.0 41
  263.07092 100.0 44
  263.07953 120.0 52
  264.07678 71.0 31
  294.10077 27.0 12
  317.11377 23.0 10
  322.97333 22.0 10
  323.09799 2286.0 999
  323.15375 19.0 8
  324.09134 55.0 24
  324.10519 272.0 119
  324.11444 110.0 48
  325.09427 60.0 26
  429.1492 21.0 9
  456.1535 1098.0 480
  456.20026 24.0 10
//

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