ACCESSION: MSBNK-RIKEN-PR309385
RECORD_TITLE: DIMBOA + O-Hex; 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$NAME: DIMBOA + O-Hex
CH$COMPOUND_CLASS: Benzoxazinoids
CH$FORMULA: C₁₅H₁₉NO₁₀
CH$EXACT_MASS: 373.314
CH$SMILES: O=C2N(O)C=3C=CC(OC)=CC=3(OC2(OC1OC(CO)C(O)C(O)C1(O)))
CH$IUPAC: InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3
CH$LINK: INCHIKEY WTGXAWKVZMQEDA-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 3.51
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 372.0929

PK$SPLASH: splash10-01ot-0900000000-dadbc2bdc61ac1d3f593
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  59.01555 36.0 15
  59.01802 16.0 7
  85.26065 18.0 8
  95.01256 17.0 7
  101.02162 42.0 18
  101.02515 16.0 7
  119.04215 16.0 7
  120.01416 16.0 7
  121.01373 66.0 28
  123.02887 77.0 33
  130.01347 18.0 8
  132.27608 18.0 8
  134.02696 16.0 7
  137.05342 29.0 12
  138.05289 19.0 8
  148.03749 20.0 8
  148.0448 18.0 8
  149.01097 2366.0 999
  149.02849 16.0 7
  149.04103 17.0 7
  149.06602 17.0 7
  150.0141 139.0 59
  151.01907 36.0 15
  152.03917 17.0 7
  154.04639 16.0 7
  164.03461 1608.0 679
  165.03809 183.0 77
  165.05 25.0 11
  169.02277 17.0 7
  177.01129 17.0 7
  179.04456 58.0 24
  179.05006 24.0 10
  182.05042 23.0 10
  192.02016 38.0 16
  192.03079 112.0 47
  193.02716 25.0 11
  210.03947 261.0 110
  211.03864 16.0 7
  372.07465 19.0 8
  372.09842 127.0 54
//