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MassBank Record: MSBNK-RIKEN-PR311130

DIBOA; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR311130
RECORD_TITLE: DIBOA; 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$NAME: DIBOA
CH$COMPOUND_CLASS: Benzoxazinoids
CH$FORMULA: C8H7NO4
CH$EXACT_MASS: 181.147
CH$SMILES: O=C1N(O)C2=CC=CC=C2(OC1(O))
CH$IUPAC: InChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H
CH$LINK: INCHIKEY COVOPZQGJGUPEY-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 1.83
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 182.0455

PK$SPLASH: splash10-01q0-0900000000-f6c505dd7809255dc6bc
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  66.03468 20.0 12
  80.04352 16.0 10
  80.05108 85.0 51
  90.03119 17.0 10
  91.05372 31.0 18
  92.05809 39.0 23
  95.0509 21.0 13
  98.96633 30.0 18
  108.01668 25.0 15
  108.03236 23.0 14
  108.04526 407.0 243
  109.0391 66.0 39
  109.0477 17.0 10
  110.26035 17.0 10
  118.0294 16.0 10
  119.04997 71.0 42
  120.12858 16.0 10
  123.04288 87.0 52
  136.04082 1675.0 999
  136.07175 130.0 78
  136.08011 77.0 46
  136.27248 22.0 13
  137.04256 161.0 96
  137.07932 44.0 26
  137.16972 16.0 10
  138.05014 18.0 11
  141.96292 18.0 11
  146.93143 19.0 11
  147.0432 16.0 10
  148.05226 16.0 10
  154.04997 26.0 16
  154.05789 35.0 21
  164.03474 1378.0 822
  164.06836 42.0 25
  165.03545 36.0 21
  165.05202 80.0 48
  165.05893 69.0 41
  165.07343 24.0 14
  166.04617 25.0 15
  166.08469 16.0 10
  166.99312 16.0 10
  179.82164 25.0 15
  182.04665 950.0 567
  182.08066 40.0 24
//

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