ACCESSION: MSBNK-RIKEN-PR311126
RECORD_TITLE: HDMBOA (not validated, isomer of 868); 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$NAME: HDMBOA (not validated, isomer of 868)
CH$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 3.86
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 226.072

PK$SPLASH: splash10-014r-0900000000-ff082e6130215244aebc
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  65.03875 38.0 60
  95.03625 39.0 61
  95.05268 26.0 41
  95.98569 18.0 28
  107.95594 16.0 25
  110.04937 23.0 36
  110.05828 130.0 205
  110.0667 16.0 25
  111.04273 44.0 69
  111.06509 66.0 104
  120.04306 23.0 36
  122.05936 60.0 94
  126.06471 20.0 31
  134.02477 20.0 31
  138.05609 386.0 607
  138.06119 137.0 216
  139.05373 110.0 173
  139.07634 20.0 31
  140.03619 16.0 25
  140.28813 17.0 27
  150.05814 21.0 33
  153.04564 20.0 31
  153.73251 16.0 25
  155.06393 51.0 80
  155.07309 65.0 102
  166.02617 35.0 55
  166.05199 635.0 999
  167.05595 45.0 71
  167.06746 43.0 68
  173.14075 27.0 42
  176.00238 27.0 42
  176.03416 16.0 25
  194.06447 30.0 47
  194.22682 42.0 66
  226.06438 17.0 27
  226.08681 18.0 28
//