ACCESSION: MSBNK-RIKEN-PR309371
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$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 497.1917

PK$SPLASH: splash10-014j-0395600000-fea7cf8c999cbef2326c
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  71.013 37.0 15
  74.13345 16.0 6
  89.02417 152.0 60
  94.03028 44.0 17
  101.02362 187.0 73
  113.02261 16.0 6
  113.0274 22.0 9
  118.99272 22.0 9
  119.03352 102.0 40
  120.038 20.0 8
  122.00979 16.0 6
  122.02341 17.0 7
  143.03331 71.0 28
  161.04251 16.0 6
  165.59067 33.0 13
  169.07571 493.0 193
  170.0778 25.0 10
  174.05179 96.0 38
  174.06023 23.0 9
  175.06224 18.0 7
  179.05203 130.0 51
  183.0892 36.0 14
  183.10033 18.0 7
  206.07425 17.0 7
  221.10022 17.0 7
  222.09439 20.0 8
  231.52422 16.0 6
  235.07591 16.0 6
  235.08388 44.0 17
  235.09433 20.0 8
  237.09898 16.0 6
  248.05727 17.0 7
  248.5123 32.0 13
  263.07724 38.0 15
  263.12604 20.0 8
  265.09576 2548.0 999
  266.0946 395.0 155
  266.10672 190.0 74
  267.09943 50.0 20
  267.11426 18.0 7
  275.11856 17.0 7
  276.11823 16.0 6
  285.09106 22.0 9
  289.12976 25.0 10
  289.14145 16.0 6
  299.11542 21.0 8
  307.0874 18.0 7
  307.11096 18.0 7
  315.1416 16.0 6
  317.12866 1228.0 481
  318.12256 166.0 65
  318.13361 191.0 75
  319.13229 16.0 6
  320.15067 16.0 6
  331.1506 17.0 7
  335.13123 89.0 35
  335.14429 108.0 42
  336.13089 28.0 11
  336.14911 53.0 21
  337.13123 24.0 9
  347.10019 20.0 8
  377.14233 18.0 7
  383.50439 16.0 6
  407.15671 21.0 8
  427.14053 19.0 7
  438.14096 22.0 9
  496.87119 16.0 6
  497.19107 2457.0 963
//