ACCESSION: MSBNK-RIKEN-PR311125
RECORD_TITLE: HDMBOA (not validated, isomer of 871); 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$NAME: HDMBOA (not validated, isomer of 871)
CH$COMPOUND_CLASS: Benzoxazinoids
CH$FORMULA: C₁₀H₁₁NO₅
CH$EXACT_MASS: 225.2
CH$SMILES: O=C1N(OC)C=2C=CC(OC)=CC=2(OC1(O))
CH$IUPAC: InChI=1S/C10H11NO5/c1-14-6-3-4-7-8(5-6)16-10(13)9(12)11(7)15-2/h3-5,10,13H,1-2H3
CH$LINK: INCHIKEY XCSFLMDXLJMLBA-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 3.62
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 226.0716

PK$SPLASH: splash10-014r-0900000000-c3be3536d2c192d9a536
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  95.04192 20.0 43
  95.04993 22.0 47
  99.96867 18.0 39
  107.0377 18.0 39
  107.04765 16.0 34
  110.05499 42.0 90
  110.06383 110.0 235
  117.00639 17.0 36
  122.05845 61.0 130
  122.06321 18.0 39
  123.04781 27.0 58
  125.03965 16.0 34
  138.05048 51.0 109
  138.05658 189.0 404
  139.06001 56.0 120
  141.96056 16.0 34
  143.95889 18.0 39
  155.07524 25.0 53
  166.05136 467.0 999
  167.04041 23.0 49
  167.05058 18.0 39
  167.05782 27.0 58
  186.94992 17.0 36
  194.05225 88.0 188
  210.05954 42.0 90
  217.87234 17.0 36
//