ACCESSION: MSBNK-RIKEN-PR301286
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$SPLASH: splash10-0006-0029000000-602db4141a1c02ed5eab
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  203.07512 6.0 6
  204.08339 6.0 6
  205.09064 6.0 6
  219.09775 12.0 12
  235.09128 11.0 11
  238.06235 11.0 11
  238.0928 5.0 5
  245.06108 7.0 7
  245.08064 6.0 6
  247.09483 20.0 20
  248.08252 6.0 6
  248.09222 12.0 12
  258.12552 6.0 6
  263.06024 5.0 5
  263.07687 12.0 12
  265.07779 8.0 8
  276.13184 9.0 9
  291.056 22.0 22
  291.06607 21.0 21
  291.07886 14.0 14
  292.07254 25.0 25
  292.09283 6.0 6
  292.1203 10.0 10
  293.0704 22.0 22
  293.08456 47.0 47
  293.10077 5.0 5
  294.07922 16.0 16
  294.09332 7.0 7
  304.11584 100.0 100
  304.13162 71.0 71
  305.12527 33.0 33
  319.05212 7.0 7
  319.07169 6.0 6
  320.07785 7.0 7
  320.10809 9.0 9
  320.12665 8.0 8
  322.09296 6.0 6
  337.05096 5.0 5
  337.06476 8.0 8
  338.08115 6.0 6
  348.10135 34.0 34
  350.1156 115.0 115
  351.09845 13.0 13
  351.11365 16.0 16
  365.06641 47.0 47
  394.10498 1000.0 999
//