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MassBank Record: MSBNK-RIKEN-PR304771

Carbazochrome sulfonate; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR304771
RECORD_TITLE: Carbazochrome sulfonate; 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$NAME: Carbazochrome sulfonate
CH$COMPOUND_CLASS: Indoles and derivatives
CH$FORMULA: C10H12N4O5S
CH$EXACT_MASS: 300.294
CH$SMILES: CN1C(CC2=CC(=NNC(O)=N)C(=O)C=C12)S(O)(=O)=O
CH$IUPAC: InChI=1S/C10H12N4O5S/c1-14-7-4-8(15)6(12-13-10(11)16)2-5(7)3-9(14)20(17,18)19/h2,4,9H,3H2,1H3,(H3,11,13,16)(H,17,18,19)
CH$LINK: INCHIKEY OZCACMPSTYQSMM-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 2.686833
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 299.04556424783

PK$SPLASH: splash10-0a5a-3290000000-64b5999b69dbebdbbf5e
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  69.31702 5.0 5
  79.95599 30.0 30
  80.96474 722.0 721
  81.09472 7.0 7
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  82.96497 8.0 8
  106.54652 7.0 7
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  130.05611 6.0 6
  130.41512 6.0 6
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  131.03944 101.0 101
  132.03616 15.0 15
  132.04376 5.0 5
  146.06026 300.0 300
  147.05785 23.0 23
  147.0713 6.0 6
  161.03609 8.0 8
  164.08374 5.0 5
  174.06586 155.0 155
  175.07614 14.0 14
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  212.49646 6.0 6
  217.06992 6.0 6
  226.02457 8.0 8
  256.03922 1000.0 999
  257.04318 146.0 146
  258.03433 52.0 52
  261.2319 6.0 6
  278.00729 5.0 5
  282.01761 235.0 235
  282.90463 6.0 6
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  283.03119 13.0 13
  283.66699 7.0 7
  284.00366 9.0 9
  284.01898 18.0 18
  284.1763 6.0 6
  298.26352 7.0 7
  299.04453 627.0 626
//

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