MassBank MassBank Search Contents Download

MassBank Record: PR301270

9-Nitro-20(S)-camptothecin; LC-ESI-QTOF; MS2

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

ACCESSION: PR301270
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-SA NC
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$SPLASH: splash10-0006-0029000000-fada43318d0444d13195
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  202.07277 6.0 6
  220.10942 5.0 5
  222.07814 5.0 5
  235.09485 6.0 6
  245.07256 7.0 7
  247.08788 37.0 37
  248.08511 15.0 15
  248.0972 13.0 13
  263.07092 15.0 15
  264.07495 13.0 13
  274.10895 5.0 5
  279.06354 8.0 8
  291.04324 10.0 10
  291.06912 78.0 78
  292.06943 20.0 20
  292.09119 17.0 17
  292.10318 5.0 5
  292.13531 6.0 6
  293.06952 22.0 22
  293.08115 40.0 40
  293.09372 12.0 12
  293.13593 6.0 6
  294.08704 12.0 12
  295.08728 6.0 6
  304.12225 140.0 140
  305.12173 35.0 35
  305.14594 6.0 6
  306.13812 6.0 6
  319.06577 13.0 13
  320.07745 6.0 6
  320.1239 8.0 8
  348.09631 15.0 15
  348.10953 27.0 27
  350.11584 99.0 99
  351.11761 46.0 46
  365.05746 27.0 27
  365.06955 27.0 27
  365.08606 9.0 9
  366.05426 7.0 7
  366.07425 10.0 10
  394.03778 7.0 7
  394.0535 7.0 7
  394.06613 8.0 8
  394.10303 1000.0 999
  394.16241 6.0 6
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze