ACCESSION: MSBNK-RIKEN-PR309387
RECORD_TITLE: HDMBOA + 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$NAME: HDMBOA + O-Hex
CH$COMPOUND_CLASS: Benzoxazinoids
CH$FORMULA: C₁₆H₂₁NO₁₀
CH$EXACT_MASS: 387.341
CH$SMILES: O=C2N(OC)C=3C=CC(OC)=CC=3(OC2(OC1OC(CO)C(O)C(O)C1(O)))
CH$IUPAC: InChI=1S/C16H21NO10/c1-23-7-3-4-8-9(5-7)25-16(14(22)17(8)24-2)27-15-13(21)12(20)11(19)10(6-18)26-15/h3-5,10-13,15-16,18-21H,6H2,1-2H3
CH$LINK: INCHIKEY UOASSFRPBORTCT-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 4.09
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 432.1137

PK$SPLASH: splash10-001i-0401900000-d609a5415f634eb175c2
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  72.99619 22.0 19
  103.57064 18.0 16
  138.05191 25.0 22
  139.05574 19.0 16
  143.0351 21.0 18
  148.03423 23.0 20
  149.01094 158.0 137
  149.09587 19.0 16
  164.03561 114.0 99
  176.03418 16.0 14
  192.02733 21.0 18
  192.03548 37.0 32
  192.07103 25.0 22
  193.03168 16.0 14
  194.03479 16.0 14
  194.0419 26.0 22
  194.05156 17.0 15
  224.05418 34.0 29
  234.04373 19.0 16
  301.89667 20.0 17
  322.03973 22.0 19
  322.06223 33.0 29
  356.08978 80.0 69
  356.10867 38.0 33
  401.09897 21.0 18
  403.11688 16.0 14
  417.64841 16.0 14
  424.65186 16.0 14
  432.11356 1156.0 999
  432.14719 16.0 14
//