ACCESSION: MSBNK-RIKEN-PR309372
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 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 5.58
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 543.1973

PK$SPLASH: splash10-0uxs-0091300000-5f8f369ad42a7e20be17
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  59.01265 18.0 3
  59.01689 18.0 3
  60.62068 20.0 3
  70.04173 20.0 3
  71.01102 33.0 5
  89.02195 93.0 15
  89.20984 17.0 3
  110.31548 18.0 3
  113.01832 16.0 3
  119.03164 95.0 15
  121.03613 18.0 3
  122.02796 21.0 3
  131.04045 16.0 3
  139.99451 20.0 3
  143.032 45.0 7
  161.04172 45.0 7
  162.05234 30.0 5
  169.07404 150.0 23
  170.07486 18.0 3
  171.07727 17.0 3
  174.05327 32.0 5
  174.06425 18.0 3
  175.06033 17.0 3
  179.0573 95.0 15
  181.05919 23.0 4
  183.08849 25.0 4
  202.39145 33.0 5
  225.05644 36.0 6
  226.71223 17.0 3
  238.0587 17.0 3
  249.21983 19.0 3
  250.90422 20.0 3
  251.03407 19.0 3
  253.04892 6384.0 999
  254.03554 25.0 4
  254.04845 80.0 13
  261.10233 18.0 3
  265.09525 2573.0 403
  265.65665 18.0 3
  266.05444 35.0 5
  266.06516 17.0 3
  266.1011 390.0 61
  266.13498 16.0 3
  267.05829 16.0 3
  275.07465 20.0 3
  275.11343 20.0 3
  276.12527 17.0 3
  289.10669 18.0 3
  289.13452 41.0 6
  291.07169 18.0 3
  291.13705 16.0 3
  293.06946 16.0 3
  295.05081 21.0 3
  295.06488 16.0 3
  296.41312 18.0 3
  308.40128 20.0 3
  313.81866 23.0 4
  315.11246 41.0 6
  317.12717 1359.0 213
  318.1304 273.0 43
  319.06384 18.0 3
  319.12143 23.0 4
  335.13977 143.0 22
  335.15881 39.0 6
  336.14212 16.0 3
  353.90134 16.0 3
  369.54587 16.0 3
  377.12842 36.0 6
  377.16638 49.0 8
  404.27667 16.0 3
  414.37204 16.0 3
  423.24509 18.0 3
  497.19217 3422.0 535
  498.19122 845.0 132
  499.19394 85.0 13
  499.21552 20.0 3
  500.22113 36.0 6
  528.13397 20.0 3
  542.25732 19.0 3
//