ACCESSION: MSBNK-RIKEN-PR311127
RECORD_TITLE: HMBOA + O-HexA; 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$NAME: HMBOA + O-HexA
CH$COMPOUND_CLASS: Benzoxazinoids
CH$FORMULA: C₁₅H₁₉NO₁₀
CH$EXACT_MASS: 373.314
CH$SMILES: COC1=CC2=C(NC(O)C(OC3OC(C(O)C(O)C3O)C(O)=O)O2)C=C1
CH$IUPAC: InChI=1S/C15H19NO10/c1-23-5-2-3-6-7(4-5)24-15(12(20)16-6)26-14-10(19)8(17)9(18)11(25-14)13(21)22/h2-4,8-12,14-20H,1H3,(H,21,22)
CH$LINK: INCHIKEY UJMUKMDTAKPTHE-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 2.19
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 374.1089

PK$SPLASH: splash10-0fyt-0930000000-b7cdf7aac9efe4db5a53
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  124.03982 33.0 999
  139.06264 20.0 605
  152.90721 26.0 787
  180.073 18.0 545
  198.0708 18.0 545
  209.96346 16.0 484
  216.98373 18.0 545
  297.03528 16.0 484
//