ACCESSION: MSBNK-RIKEN-PR304779
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$SPLASH: splash10-0a5a-3290000000-b72378e726b82722992f
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  52.05008 8.0 8
  64.39667 11.0 11
  79.95862 6.0 6
  80.96491 658.0 657
  81.97219 6.0 6
  82.96292 24.0 24
  131.03683 142.0 142
  132.03842 5.0 5
  141.8649 5.0 5
  143.02478 7.0 7
  146.05858 195.0 195
  147.06245 13.0 13
  148.06334 6.0 6
  161.06012 7.0 7
  164.07817 18.0 18
  174.06657 150.0 150
  175.06877 39.0 39
  176.06136 5.0 5
  176.07137 6.0 6
  176.08234 5.0 5
  192.06841 7.0 7
  192.07784 8.0 8
  217.07285 23.0 23
  217.08337 6.0 6
  217.17491 7.0 7
  218.03201 10.0 10
  226.24112 10.0 10
  254.9151 5.0 5
  256.03909 1000.0 999
  256.28976 6.0 6
  257.04172 179.0 179
  258.03607 22.0 22
  259.76077 6.0 6
  282.00201 12.0 12
  282.02063 169.0 169
  282.04437 7.0 7
  283.0267 21.0 21
  284.02744 8.0 8
  293.80441 5.0 5
  296.55048 5.0 5
  299.04419 500.0 500
//