ACCESSION: MSBNK-RIKEN-PR308818
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: Annotation level-1

CH$NAME: 9-Nitro-20(S)-camptothecin
CH$COMPOUND_CLASS: Carbolines
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 5.86
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 392.08881

PK$SPLASH: splash10-0002-0029000000-d37cca44f98ad56675eb
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  123.70248 25.0 29
  182.05534 19.0 22
  194.02795 19.0 22
  208.05748 18.0 21
  208.06778 19.0 22
  219.05029 20.0 23
  225.045 20.0 23
  231.04579 24.0 28
  232.07327 20.0 23
  257.08255 18.0 21
  259.08502 63.0 74
  260.06305 31.0 36
  260.07996 18.0 21
  261.06351 18.0 21
  261.07718 20.0 23
  261.09174 18.0 21
  262.0733 24.0 28
  263.07712 19.0 22
  273.09988 22.0 26
  275.07498 21.0 25
  276.4086 21.0 25
  289.10071 23.0 27
  290.10635 18.0 21
  302.104 41.0 48
  303.07187 40.0 47
  304.10571 20.0 23
  304.11642 21.0 25
  317.08698 22.0 26
  317.09897 20.0 23
  318.09296 30.0 35
  318.10629 60.0 70
  334.07501 19.0 22
  348.10196 856.0 999
  349.09802 164.0 191
  349.112 65.0 76
  350.11078 40.0 47
  392.09409 91.0 106
//