ACCESSION: MSBNK-RIKEN-PR309389
RECORD_TITLE: DIMBOA + 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$NAME: DIMBOA + O-Hex-Hex
CH$COMPOUND_CLASS: Benzoxazinoids
CH$FORMULA: C₂₁H₂₉NO₁₅
CH$EXACT_MASS: 535.455
CH$SMILES: COC1=CC2=C(C=C1)N(O)C(=O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)O2
CH$IUPAC: InChI=1S/C21H29NO15/c1-32-7-2-3-8-9(4-7)33-21(18(30)22(8)31)37-20-17(15(28)13(26)11(6-24)35-20)36-19-16(29)14(27)12(25)10(5-23)34-19/h2-4,10-17,19-21,23-29,31H,5-6H2,1H3
CH$LINK: INCHIKEY MQFCGITYMKIYRP-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 3.13
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 534.1451

PK$SPLASH: splash10-03ed-0900010000-4a398c8c8f17b1425827
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  71.02009 16.0 47
  83.0124 16.0 47
  89.0246 39.0 115
  101.02548 16.0 47
  113.0259 56.0 165
  119.03974 21.0 62
  125.02513 17.0 50
  143.03142 17.0 50
  148.99884 16.0 47
  149.01085 222.0 652
  149.034 24.0 71
  152.03459 17.0 50
  161.03984 25.0 73
  164.03575 340.0 999
  165.03618 36.0 106
  168.02092 20.0 59
  175.99138 16.0 47
  179.01709 18.0 53
  179.04779 17.0 50
  179.05896 17.0 50
  180.06081 22.0 65
  192.02742 277.0 814
  193.02956 23.0 68
  206.0518 16.0 47
  221.06339 34.0 100
  221.07564 24.0 71
  222.07121 16.0 47
  472.65308 18.0 53
  516.10883 22.0 65
  520.13275 18.0 53
  534.15088 230.0 676
//