ACCESSION: MSBNK-RIKEN-PR304637
RECORD_TITLE: 5(S)-5-carboxystrictosidine; 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$NAME: 5(S)-5-carboxystrictosidine
CH$COMPOUND_CLASS: Terpene glycosides
CH$FORMULA: C₂₈H₃₄N₂O₁₁
CH$EXACT_MASS: 574.583
CH$SMILES: COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC1NC(CC2=C1NC1=CC=CC=C21)C(O)=O
CH$IUPAC: InChI=1S/C28H34N2O11/c1-3-12-14(8-18-21-15(9-19(29-18)25(35)36)13-6-4-5-7-17(13)30-21)16(26(37)38-2)11-39-27(12)41-28-24(34)23(33)22(32)20(10-31)40-28/h3-7,11-12,14,18-20,22-24,27-34H,1,8-10H2,2H3,(H,35,36)
CH$LINK: INCHIKEY LHKZIVMTXZLOTP-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 4.13065
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 573.20898344783

PK$SPLASH: splash10-014i-0920000000-4f34602166850b227f67
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  59.01798 43.0 43
  70.17687 75.0 75
  71.0085 42.0 42
  73.02414 45.0 45
  74.02395 49.0 49
  85.02995 38.0 38
  89.02493 91.0 91
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  93.03504 45.0 45
  95.03429 40.0 40
  95.04733 79.0 79
  97.03027 57.0 57
  100.03333 123.0 123
  100.03945 49.0 49
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  105.03345 53.0 53
  113.01958 36.0 36
  113.02535 43.0 43
  116.04751 520.0 519
  117.04939 65.0 65
  119.02998 40.0 40
  119.04029 42.0 42
  121.06516 97.0 97
  121.3995 36.0 36
  122.01995 73.0 73
  122.02722 332.0 332
  122.07104 51.0 51
  127.0368 77.0 77
  127.04395 117.0 117
  130.06761 178.0 178
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  142.07068 273.0 273
  143.06078 125.0 125
  143.06631 99.0 99
  144.04234 40.0 40
  144.07625 36.0 36
  144.08855 42.0 42
  149.0636 69.0 69
  153.04865 40.0 40
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  155.05739 42.0 42
  155.06805 38.0 38
  155.07513 53.0 53
  156.06853 65.0 65
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  158.03654 40.0 40
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  318.13382 79.0 79
//