ACCESSION: MSBNK-RIKEN-PR300488
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$SPLASH: splash10-000t-0970000000-ceae01647b46d87de055
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  121.63269 46.0 46
  130.06511 22.0 22
  132.04613 28.0 28
  132.06989 76.0 76
  133.0511 19.0 19
  146.05229 21.0 21
  146.06453 107.0 107
  147.05069 24.0 24
  147.0685 1000.0 999
  148.04813 40.0 40
  148.06732 24.0 24
  148.07703 133.0 133
  177.08475 50.0 50
  203.073 80.0 80
  228.0265 18.0 18
  256.03674 54.0 54
  256.05426 70.0 70
  257.05219 34.0 34
  284.03604 670.0 669
  284.0462 145.0 145
  285.04092 197.0 197
  286.03256 29.0 29
  300.0144 25.0 25
  301.06027 71.0 71
  301.07516 18.0 18
//