ACCESSION: MSBNK-RIKEN-PR305039
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$SMILES: CCC1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC=C4N(=O)=O)N=C13)C2=O
CH$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
CH$LINK: INCHIKEY VHXNKPBCCMUMSW-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 5.862317
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 392.08880874783

PK$SPLASH: splash10-0aos-0194000000-9394dbf8096a1adda16e
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  123.04601 182.0 182
  182.05261 177.0 177
  195.05914 338.0 338
  206.55013 91.0 91
  218.08505 126.0 126
  219.05057 95.0 95
  219.09026 117.0 117
  219.11284 78.0 78
  221.06088 100.0 100
  231.08667 78.0 78
  233.0641 87.0 87
  233.07585 78.0 78
  234.06592 100.0 100
  234.08792 87.0 87
  235.08154 78.0 78
  238.43613 87.0 87
  242.91612 87.0 87
  245.05428 113.0 113
  245.10507 82.0 82
  246.08055 87.0 87
  249.06978 87.0 87
  259.08789 1000.0 999
  261.07074 82.0 82
  273.07709 117.0 117
  275.08459 104.0 104
  275.09433 260.0 260
  276.05408 82.0 82
  276.0882 87.0 87
  284.08554 87.0 87
  286.09821 117.0 117
  289.05161 117.0 117
  289.09296 100.0 100
  289.11188 203.0 203
  290.05389 100.0 100
  290.11426 186.0 186
  302.10266 104.0 104
  303.07355 156.0 156
  303.11642 91.0 91
  304.07376 91.0 91
  304.10324 87.0 87
  317.09845 87.0 87
  318.08551 104.0 104
  318.09967 450.0 450
  318.11197 221.0 221
  319.10193 147.0 147
  319.11304 286.0 286
  348.08838 398.0 398
  348.10953 165.0 165
//