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MassBank Record: MSBNK-RIKEN-PR309384

DIBOA + O-Hex; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR309384
RECORD_TITLE: DIBOA + 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$NAME: DIBOA + O-Hex
CH$COMPOUND_CLASS: Benzoxazinoids
CH$FORMULA: C14H17NO9
CH$EXACT_MASS: 343.288
CH$SMILES: O=C2N(O)C3=CC=CC=C3(OC2(OC1OC(CO)C(O)C(O)C1(O)))
CH$IUPAC: InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2
CH$LINK: INCHIKEY OUSLYTBGQGKTME-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 2.51
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 342.0819

PK$SPLASH: splash10-001i-0901000000-107816ebc73d9f2ff2e9
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  71.01428 18.0 4
  85.03241 16.0 4
  90.03571 20.0 5
  91.03397 20.0 5
  94.83685 24.0 6
  118.02756 21.0 5
  118.03414 21.0 5
  124.03915 1017.0 240
  125.04474 76.0 18
  126.29462 21.0 5
  126.7924 17.0 4
  126.88683 17.0 4
  134.02216 252.0 59
  134.03162 16.0 4
  135.02322 18.0 4
  138.4789 16.0 4
  150.01273 17.0 4
  150.02022 16.0 4
  151.50424 16.0 4
  152.03339 535.0 126
  153.03523 34.0 8
  153.04352 19.0 4
  162.01981 245.0 58
  172.98184 16.0 4
  180.02991 4235.0 999
  180.05202 16.0 4
  180.33521 17.0 4
  181.03456 292.0 69
  182.02875 87.0 21
  186.23341 16.0 4
  199.20203 20.0 5
  200.99915 18.0 4
  211.79755 20.0 5
  331.17648 23.0 5
  342.08002 1013.0 239
  342.10901 32.0 8
//

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