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MassBank Record: MSBNK-RIKEN-PR311100

Acetylated camptothecin; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR311100
RECORD_TITLE: Acetylated 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-3

CH$NAME: Acetylated camptothecin
CH$COMPOUND_CLASS: Carbolines
CH$FORMULA: C22H20N2O6
CH$EXACT_MASS: 408.41
CH$SMILES: O=C(O)C(O)(C=2C=C3C=1N=C4C=CC=CC4(=CC=1CN3(C(=O)C=2COC(=O)C)))CC
CH$IUPAC: InChI=1S/C22H20N2O6/c1-3-22(29,21(27)28)16-9-18-19-14(8-13-6-4-5-7-17(13)23-19)10-24(18)20(26)15(16)11-30-12(2)25/h4-9,29H,3,10-11H2,1-2H3,(H,27,28)
CH$LINK: INCHIKEY ZXQLECPLGKEUQV-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 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 5.4
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 409.1385

PK$SPLASH: splash10-0udi-0059100000-d77f4b57aa9bfa883f18
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  183.84727 17.0 9
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  220.10391 43.0 23
  221.10072 96.0 52
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  230.09879 22.0 12
  232.09303 17.0 9
  232.12091 21.0 11
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  258.0896 20.0 11
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  270.1167 17.0 9
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  293.27338 27.0 15
  303.08511 23.0 13
  303.11267 1829.0 999
  304.10501 121.0 66
  304.11588 191.0 104
  304.13205 103.0 56
  305.12381 164.0 90
  305.1402 55.0 30
  305.14935 21.0 11
  310.47849 23.0 13
  321.11493 20.0 11
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  331.11658 56.0 31
  334.89636 22.0 12
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  349.11566 1032.0 564
  349.14127 32.0 17
  350.10684 65.0 36
  350.13016 255.0 139
  352.20892 20.0 11
  409.13617 811.0 443
//

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