ACCESSION: MSBNK-RIKEN-PR310798
RECORD_TITLE: Quinoxalinedione + 2Methyl + C5H11O4; 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-3

CH$NAME: Quinoxalinedione + 2Methyl + C5H11O4
CH$COMPOUND_CLASS: Others
CH$FORMULA: C₁₅H₂₀N₂O₆
CH$EXACT_MASS: 324.333
CH$SMILES: O=C2NC=1C=C(C(=CC=1N(C2(=O))CC(O)C(O)C(O)CO)C)C
CH$IUPAC: InChI=1S/C15H20N2O6/c1-7-3-9-10(4-8(7)2)17(15(23)14(22)16-9)5-11(19)13(21)12(20)6-18/h3-4,11-13,18-21H,5-6H2,1-2H3,(H,16,22)
CH$LINK: INCHIKEY SLOQSNHEHSCLGS-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 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 3.3
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 325.1391

PK$SPLASH: splash10-004i-1409000000-e5644220e9c7239dc314
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  69.03887 18.0 39
  70.03207 18.0 39
  81.03663 27.0 59
  90.04591 18.0 39
  91.05516 21.0 46
  145.07732 28.0 61
  145.96695 26.0 57
  173.05952 22.0 48
  173.0677 27.0 59
  173.08629 17.0 37
  174.07846 23.0 50
  191.08177 255.0 557
  231.1138 20.0 44
  242.01706 24.0 52
  263.13364 20.0 44
  288.02069 21.0 46
  307.10681 21.0 46
  307.12372 41.0 90
  307.13632 150.0 328
  308.12601 24.0 52
  309.12625 18.0 39
  309.14474 25.0 55
  325.11084 60.0 131
  325.1395 457.0 999
  325.20627 17.0 37
//