ACCESSION: MSBNK-RIKEN-PR311128
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 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 3.5
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 374.1086

PK$SPLASH: splash10-0296-0930000000-d6f9e1010142b199d219
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  85.02647 17.0 8
  85.03114 50.0 22
  95.04726 19.0 8
  95.05134 48.0 21
  107.03751 38.0 17
  108.02206 22.0 10
  110.05115 33.0 15
  110.05951 127.0 56
  110.06649 148.0 66
  111.31999 16.0 7
  120.04812 30.0 13
  121.0544 17.0 8
  122.05254 40.0 18
  122.06025 27.0 12
  123.05048 42.0 19
  135.03061 16.0 7
  137.05328 48.0 21
  138.05313 16.0 7
  139.0672 17.0 8
  149.0498 16.0 7
  151.02232 30.0 13
  151.03128 72.0 32
  154.04749 53.0 23
  163.92131 19.0 8
  166.03471 36.0 16
  166.05104 1430.0 634
  167.04982 60.0 27
  167.0574 82.0 36
  178.05479 17.0 8
  180.55296 26.0 12
  183.67809 21.0 9
  194.01953 19.0 8
  194.0455 2255.0 999
  195.01816 28.0 12
  195.05064 216.0 96
  195.06134 68.0 30
  196.05724 16.0 7
  206.19908 20.0 9
  208.07242 19.0 8
  211.05226 20.0 9
  212.03165 31.0 14
  212.05692 1677.0 743
  213.04614 17.0 8
  213.05989 112.0 50
  213.06749 102.0 45
  214.06281 58.0 26
  215.1541 16.0 7
//