ACCESSION: MSBNK-RIKEN-PR311131
RECORD_TITLE: ABOA; 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$NAME: ABOA
CH$COMPOUND_CLASS: Benzoxazinoids
CH$FORMULA: C₉H₇NO₃
CH$EXACT_MASS: 177.159
CH$SMILES: O=C1OC2=CC=CC(C(=O)C)=C2(N1)
CH$IUPAC: InChI=1S/C9H7NO3/c1-5(11)6-3-2-4-7-8(6)10-9(12)13-7/h2-4H,1H3,(H,10,12)
CH$LINK: INCHIKEY FZAQRVWPQCXSPC-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 3.93
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 178.0505

PK$SPLASH: splash10-0ufr-1900000000-bbe8de8892a487fcac17
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  65.04556 33.0 35
  77.0393 20.0 21
  79.03957 21.0 22
  79.04536 29.0 31
  79.05239 20.0 21
  93.02225 17.0 18
  95.04874 62.0 65
  95.11812 22.0 23
  96.05357 44.0 46
  96.05736 24.0 25
  96.96698 20.0 21
  107.03214 37.0 39
  108.06026 19.0 20
  122.0627 129.0 136
  123.04797 74.0 78
  135.02129 23.0 24
  135.03165 59.0 62
  135.03726 25.0 26
  136.50725 31.0 33
  137.00975 24.0 25
  137.50827 44.0 46
  146.0099 24.0 25
  149.05713 22.0 23
  150.05487 946.0 999
  151.04869 44.0 46
  163.0549 17.0 18
  176.07964 34.0 36
  177.0645 23.0 24
  178.03117 25.0 26
  178.04155 147.0 155
  178.05081 551.0 582
//