ACCESSION: MSBNK-RIKEN-PR300513
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$SMILES: CN1C(CC2=C\C(=N\NC(O)=N)C(=O)C=C12)S(O)(=O)=O
CH$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)/b12-6-
CH$LINK: INCHIKEY OZCACMPSTYQSMM-SDQBBNPISA-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 2.693717
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 301.0601171

PK$SPLASH: splash10-001i-0091000000-6f34d0ef2a63f5c560c8
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  147.06219 47.0 47
  147.0748 16.0 16
  172.34042 17.0 17
  204.06865 21.0 21
  256.03342 16.0 16
  256.04956 11.0 11
  258.05203 12.0 12
  262.98447 10.0 10
  273.78058 16.0 16
  282.09955 13.0 13
  283.32037 10.0 10
  284.004 27.0 27
  284.03281 1000.0 999
  284.04349 314.0 314
  284.90707 27.0 27
  285.02075 61.0 61
  285.04178 116.0 116
  285.39847 10.0 10
  286.02875 30.0 30
  286.0444 18.0 18
  301.0571 176.0 176
  301.06693 168.0 168
//