MassBank Record: MSBNK-RIKEN-PR309388
ACCESSION: MSBNK-RIKEN-PR309388
RECORD_TITLE: DIBOA + O-Hex-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$NAME: DIBOA + O-Hex-Hex
CH$COMPOUND_CLASS: Benzoxazinoids
CH$FORMULA: C20H27NO14
CH$EXACT_MASS: 505.429
CH$SMILES: OCC1OC(OC2C(O)C(O)C(OC3OC4=CC=CC=C4N(O)C3=O)OC2CO)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C20H27NO14/c22-5-9-11(24)12(25)14(27)18(32-9)34-16-10(6-23)33-19(15(28)13(16)26)35-20-17(29)21(30)7-3-1-2-4-8(7)31-20/h1-4,9-16,18-20,22-28,30H,5-6H2
CH$LINK: INCHIKEY
XCAANHSYSCAIDI-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.44
AC$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$FOCUSED_ION: PRECURSOR_M/Z 504.1349
PK$SPLASH: splash10-0w29-0800090000-29fdcac38ba71b400c7b
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
152.03215 20.0 182
162.01871 84.0 763
163.01872 17.0 154
180.02222 32.0 291
504.12875 110.0 999
504.14383 46.0 418
//