ACCESSION: MSBNK-RIKEN-PR311107
RECORD_TITLE: Strictosamide; 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-3

CH$NAME: Strictosamide
CH$COMPOUND_CLASS: Carbolines
CH$FORMULA: C₂₆H₃₀N₂O₈
CH$EXACT_MASS: 498.532
CH$SMILES: O=C5C2=COC(OC1OC(CO)C(O)C(O)C1(O))C(C=C)C2CC6C=4NC=3C=CC=CC=3C=4CCN56
CH$IUPAC: InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2
CH$LINK: INCHIKEY LBRPLJCNRZUXLS-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 POSITIVE
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 5.56
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 499.2072

PK$SPLASH: splash10-000i-0539000000-be69a8cf021b844ace14
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
  58.06619 16.0 2
  58.9133 21.0 2
  65.51805 20.0 2
  86.50787 37.0 4
  92.0509 16.0 2
  96.0433 16.0 2
  105.92456 26.0 3
  121.06356 37.0 4
  122.07119 16.0 2
  130.06104 16.0 2
  138.09483 20.0 2
  143.9556 17.0 2
  144.07579 289.0 31
  144.0847 322.0 34
  145.08215 19.0 2
  145.08931 43.0 5
  146.0938 46.0 5
  146.10196 16.0 2
  147.05307 16.0 2
  149.05008 16.0 2
  149.06206 83.0 9
  150.06726 20.0 2
  154.06529 32.0 3
  162.11499 25.0 3
  168.07721 27.0 3
  169.07687 16.0 2
  170.08333 20.0 2
  170.09476 202.0 21
  170.10674 80.0 8
  170.39009 33.0 4
  171.07054 24.0 3
  171.09174 5396.0 572
  171.10806 54.0 6
  172.09377 662.0 70
  172.11031 21.0 2
  177.07654 23.0 2
  179.93663 16.0 2
  184.07549 18.0 2
  185.11177 16.0 2
  194.09119 37.0 4
  196.10884 20.0 2
  202.84909 31.0 3
  203.73799 28.0 3
  206.89856 16.0 2
  211.08165 33.0 4
  213.10455 64.0 7
  216.93066 17.0 2
  219.0976 18.0 2
  223.70352 16.0 2
  224.09523 16.0 2
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  232.1118 16.0 2
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  267.11438 3449.0 366
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  268.82364 16.0 2
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  338.15887 2521.0 267
  338.36475 20.0 2
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  401.2442 17.0 2
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  498.18417 24.0 3
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//