ACCESSION: MSBNK-RIKEN-PR301308
RECORD_TITLE: 9-Nitro-20(S)-camptothecin; 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$NAME: 9-Nitro-20(S)-camptothecin
CH$COMPOUND_CLASS: Camptothecins
CH$FORMULA: C₂₀H₁₅N₃O₆
CH$EXACT_MASS: 393.355
CH$SMILES: CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC=C4N(=O)=O)N=C13)C2=O
CH$IUPAC: InChI=1S/C20H15N3O6/c1-2-20(26)13-7-16-17-10(8-22(16)18(24)12(13)9-29-19(20)25)6-11-14(21-17)4-3-5-15(11)23(27)28/h3-7,26H,2,8-9H2,1H3/t20-/m0/s1
CH$LINK: INCHIKEY VHXNKPBCCMUMSW-FQEVSTJZSA-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 5.86515
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 394.1033617

PK$SPLASH: splash10-0udl-0059000000-c18c620cad05f9d43fd3
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
  98.05428 6.0 6
  174.48177 6.0 6
  180.07249 7.0 7
  181.0482 6.0 6
  205.08511 7.0 7
  206.08255 6.0 6
  209.1076 6.0 6
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  217.77315 6.0 6
  219.0676 6.0 6
  219.08914 11.0 11
  219.10033 5.0 5
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  220.10582 15.0 15
  222.06705 6.0 6
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  230.07825 9.0 9
  234.41652 7.0 7
  235.09006 47.0 47
  236.41759 6.0 6
  236.8976 6.0 6
  237.07997 8.0 8
  237.09946 5.0 5
  238.06158 7.0 7
  238.08031 33.0 33
  238.77231 5.0 5
  239.08443 7.0 7
  243.10854 7.0 7
  244.04019 7.0 7
  245.06184 6.0 6
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  247.08627 57.0 57
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  248.09727 28.0 28
  249.09019 7.0 7
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  262.07712 7.0 7
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  265.07999 20.0 20
  265.0874 8.0 8
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  348.0993 62.0 62
  348.11197 122.0 122
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  349.13113 7.0 7
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  350.11084 369.0 369
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  394.10135 228.0 228
//