ACCESSION: MSBNK-RIKEN-PR304775
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$SPLASH: splash10-053s-3290000000-bbe9c492e71a30f77749
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  58.09017 7.0 7
  79.94986 5.0 5
  79.95878 53.0 53
  80.57843 7.0 7
  80.96429 805.0 804
  81.32979 6.0 6
  81.95088 6.0 6
  81.95997 5.0 5
  81.97293 7.0 7
  82.95974 47.0 47
  109.4421 8.0 8
  110.44691 8.0 8
  131.02682 13.0 13
  131.03735 110.0 110
  132.04132 7.0 7
  146.06075 201.0 201
  146.07024 32.0 32
  147.06509 26.0 26
  152.66574 8.0 8
  155.76993 6.0 6
  156.30539 9.0 9
  164.07361 14.0 14
  164.08342 5.0 5
  174.06709 206.0 206
  174.08704 6.0 6
  175.07004 40.0 40
  175.53889 6.0 6
  176.06915 14.0 14
  192.07802 11.0 11
  193.33162 6.0 6
  198.02747 9.0 9
  199.02974 9.0 9
  217.07906 9.0 9
  218.0831 8.0 8
  226.0154 21.0 21
  227.01825 7.0 7
  235.7317 6.0 6
  241.02003 9.0 9
  254.03769 7.0 7
  256.03918 1000.0 999
  256.23666 6.0 6
  257.0369 40.0 40
  257.04791 84.0 84
  258.03354 77.0 77
  258.05115 8.0 8
  259.05557 9.0 9
  282.01904 240.0 240
  282.0477 9.0 9
  283.01706 39.0 39
  284.03439 6.0 6
  292.38449 6.0 6
  299.04587 673.0 672
//