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MassBank Record: PR300280

5(S)-5-carboxystrictosidine; LC-ESI-QTOF; MS2

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

ACCESSION: PR300280
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$SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@@H]1N[C@@H](CC2=C1NC1=CC=CC=C21)C(O)=O
CH$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)/t12-,14+,18+,19+,20-,22-,23+,24-,27+,28+/m1/s1
CH$LINK: INCHIKEY LHKZIVMTXZLOTP-RMKGEEGASA-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 4.13255
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 575.2235364

PK$SPLASH: splash10-004i-0114190000-88cd2b51fb573ef9e53f
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  127.04067 6.0 6
  130.06575 12.0 12
  144.07961 27.0 27
  146.06004 12.0 12
  158.09474 6.0 6
  165.05415 40.0 40
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  189.0713 11.0 11
  189.08095 7.0 7
  200.06998 11.0 11
  214.08398 12.0 12
  215.08205 20.0 20
  217.09196 10.0 10
  226.1046 8.0 8
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  238.08583 30.0 30
  239.08963 8.0 8
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  265.09909 16.0 16
  266.10037 6.0 6
  272.1059 7.0 7
  280.13196 6.0 6
  290.11606 15.0 15
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  294.08051 5.0 5
  295.0748 6.0 6
  300.10583 6.0 6
  308.12909 10.0 10
  311.10245 27.0 27
  312.10342 5.0 5
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  325.12155 7.0 7
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  336.14114 5.0 5
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  364.12451 10.0 10
  378.13696 24.0 24
  379.1362 6.0 6
  381.14447 38.0 38
  395.15985 64.0 64
  396.1095 5.0 5
  396.14709 85.0 85
  397.14725 23.0 23
  413.17102 147.0 147
  414.15567 12.0 12
  414.17578 40.0 40
  415.18466 7.0 7
  558.17792 8.0 8
  558.20496 35.0 35
  559.20111 11.0 11
  575.13367 5.0 5
  575.16724 13.0 13
  575.22473 1000.0 999
  575.29553 15.0 15
//

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