ACCESSION: MSBNK-RIKEN-PR308757
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: Annotation level-1

CH$NAME: Carbazochrome sulfonate
CH$COMPOUND_CLASS: Indole 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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 2.69
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 299.04556

PK$SPLASH: splash10-0a5a-3290000000-b580d172c865be3b54c9
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  69.31702 18.0 5
  79.95599 107.0 30
  79.96349 17.0 5
  80.96474 2582.0 721
  81.09472 25.0 7
  81.93999 20.0 6
  81.96459 25.0 7
  82.95628 20.0 6
  82.96497 28.0 8
  106.54652 24.0 7
  113.61893 18.0 5
  130.05611 22.0 6
  130.41512 21.0 6
  130.44765 23.0 6
  131.03944 363.0 101
  132.03616 54.0 15
  132.04376 19.0 5
  146.06026 1073.0 300
  147.05785 81.0 23
  147.0713 20.0 6
  161.03609 28.0 8
  164.08374 18.0 5
  174.06586 555.0 155
  175.07614 50.0 14
  186.55406 24.0 7
  192.06952 19.0 5
  212.49646 21.0 6
  217.06992 20.0 6
  226.02457 28.0 8
  256.03922 3577.0 999
  257.04318 522.0 146
  258.03433 187.0 52
  261.2319 22.0 6
  278.00729 18.0 5
  282.01761 841.0 235
  282.90463 23.0 6
  283.00827 29.0 8
  283.03119 47.0 13
  283.66699 25.0 7
  284.00366 31.0 9
  284.01898 64.0 18
  284.1763 20.0 6
  298.26352 24.0 7
  299.04453 2243.0 626
//