ACCESSION: MSBNK-RIKEN-PR305031
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$SPLASH: splash10-0a4i-0193000000-61d7d64be4095947a384
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  91.05775 106.0 106
  167.06197 106.0 106
  182.05141 123.0 123
  183.06288 115.0 115
  188.62239 88.0 88
  195.05946 106.0 106
  196.05489 123.0 123
  212.04507 110.0 110
  220.04579 110.0 110
  233.0704 260.0 260
  234.08046 198.0 198
  243.09755 167.0 167
  244.06462 106.0 106
  247.07826 101.0 101
  247.09283 141.0 141
  256.09451 101.0 101
  259.08722 1000.0 999
  259.55795 88.0 88
  260.0867 79.0 79
  261.06787 159.0 159
  261.09265 88.0 88
  263.06531 88.0 88
  263.07385 93.0 93
  273.08716 79.0 79
  273.10867 225.0 225
  274.06363 97.0 97
  274.12332 97.0 97
  275.09546 88.0 88
  277.09314 106.0 106
  288.04572 88.0 88
  288.07755 264.0 264
  289.06107 79.0 79
  289.07922 203.0 203
  289.09702 88.0 88
  292.07758 220.0 220
  302.10229 203.0 203
  302.11594 119.0 119
  303.07816 93.0 93
  303.0925 167.0 167
  303.12433 84.0 84
  304.07806 225.0 225
  318.0986 291.0 291
  318.11292 181.0 181
  319.09329 79.0 79
  320.10907 79.0 79
  333.06546 84.0 84
  348.10971 181.0 181
//