ACCESSION: MSBNK-RIKEN-PR309386
RECORD_TITLE: HMBOA + 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$NAME: HMBOA + O-Hex
CH$COMPOUND_CLASS: Benzoxazinoids
CH$FORMULA: C₁₅H₁₉NO₉
CH$EXACT_MASS: 357.315
CH$SMILES: O=C2NC3=CC=C(OC)C=C3(OC2(OC1OC(CO)C(O)C(O)C1(O)))
CH$IUPAC: InChI=1S/C15H19NO9/c1-22-6-2-3-7-8(4-6)23-15(13(21)16-7)25-14-12(20)11(19)10(18)9(5-17)24-14/h2-4,9-12,14-15,17-20H,5H2,1H3,(H,16,21)
CH$LINK: INCHIKEY PMBZSEOAOIYRMW-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 3.43
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 356.0981

PK$SPLASH: splash10-0006-0901000000-0d743e4027218c6c9638
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  68.99769 17.0 4
  71.0098 17.0 4
  85.02991 20.0 5
  89.02016 18.0 4
  89.02461 19.0 5
  98.59975 18.0 4
  122.02589 24.0 6
  123.03131 412.0 103
  124.03553 23.0 6
  133.01718 51.0 13
  138.05582 1279.0 319
  139.04935 24.0 6
  139.0596 52.0 13
  147.75392 22.0 5
  148.03905 190.0 47
  148.05536 17.0 4
  149.01137 20.0 5
  149.01765 35.0 9
  149.04416 18.0 4
  150.01674 84.0 21
  160.01555 18.0 4
  160.02518 17.0 4
  164.03085 18.0 4
  166.04588 199.0 50
  166.05153 500.0 125
  167.05408 54.0 13
  175.0377 35.0 9
  175.0462 35.0 9
  176.03502 16.0 4
  178.00537 17.0 4
  179.02003 192.0 48
  184.14937 33.0 8
  191.01541 26.0 6
  193.04402 51.0 13
  194.04602 4001.0 999
  194.16853 25.0 6
  195.04631 296.0 74
  196.04887 52.0 13
  217.05077 35.0 9
  220.02469 16.0 4
  235.07097 16.0 4
  235.72232 18.0 4
  246.54544 16.0 4
  298.09415 18.0 4
  341.08786 34.0 8
  355.10617 16.0 4
  356.09836 1209.0 302
//