ACCESSION: MSBNK-RIKEN-PR311129
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 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 4.1
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 388.1244

PK$SPLASH: splash10-014i-0920000000-fe4bea7cacb5e9caa620
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  59.01723 23.0 4
  69.03246 29.0 5
  85.02874 33.0 6
  85.03712 20.0 4
  94.04156 17.0 3
  94.06717 17.0 3
  95.03838 22.0 4
  95.05177 110.0 20
  97.02644 41.0 8
  107.02243 16.0 3
  107.05206 17.0 3
  110.05445 88.0 16
  110.06297 143.0 27
  111.06518 39.0 7
  115.03609 53.0 10
  122.0616 212.0 39
  123.04394 381.0 71
  123.04869 119.0 22
  123.06165 20.0 4
  124.04445 16.0 3
  124.61375 20.0 4
  125.96405 26.0 5
  134.01292 18.0 3
  134.02579 56.0 10
  137.05685 22.0 4
  138.04581 17.0 3
  138.05566 200.0 37
  139.06235 41.0 8
  145.0448 17.0 3
  145.05585 28.0 5
  149.04216 26.0 5
  149.05376 20.0 4
  150.01866 68.0 13
  150.05557 35.0 6
  151.02733 23.0 4
  154.04247 31.0 6
  154.05763 31.0 6
  156.01965 16.0 3
  165.0479 79.0 15
  165.05475 45.0 8
  166.02512 98.0 18
  166.05083 5381.0 999
  166.10948 24.0 4
  167.05153 512.0 95
  168.03769 28.0 5
  168.05327 51.0 9
  175.65192 20.0 4
  180.07327 31.0 6
  184.49664 23.0 4
  192.18491 16.0 3
  193.9821 53.0 10
  194.01056 31.0 6
  194.01801 29.0 5
  194.04695 1892.0 351
  194.45831 17.0 3
  195.04579 156.0 29
  195.05577 41.0 8
  196.05432 98.0 18
  208.05873 143.0 27
  209.05782 53.0 10
  225.05679 44.0 8
  225.46432 18.0 3
  226.05545 104.0 19
  226.07164 1638.0 304
  227.07726 352.0 65
  228.0721 61.0 11
  250.72659 16.0 3
  275.21777 34.0 6
  303.98697 16.0 3
  321.07422 27.0 5
  328.20096 18.0 3
  340.98468 20.0 4
  359.63513 17.0 3
  372.28705 17.0 3
  388.13229 81.0 15
//