ACCESSION: MSBNK-RIKEN-PR301454
RECORD_TITLE: Convolidine; 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: registered in RIKEN PlaSMA

CH$NAME: Convolidine
CH$COMPOUND_CLASS: M-methoxybenzoic acids and derivatives
CH$FORMULA: C₁₅H₁₉NO₄
CH$EXACT_MASS: 277.32
CH$SMILES: COC1=C(O)C=CC(=C1)C(=O)OC1CC2CCC(C1)N2
CH$IUPAC: InChI=1S/C15H19NO4/c1-19-14-6-9(2-5-13(14)17)15(18)20-12-7-10-3-4-11(8-12)16-10/h2,5-6,10-12,16-17H,3-4,7-8H2,1H3
CH$LINK: INCHIKEY GWWGRYGNRKFSSX-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 3.269383
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 278.1386845

PK$SPLASH: splash10-0f6x-9800000000-0cf5e4bf676152ffe61b
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  67.05463 52.0 52
  68.05035 6.0 6
  69.0715 10.0 10
  77.03891 142.0 142
  78.04035 6.0 6
  81.06612 9.0 9
  82.06657 12.0 12
  83.07008 6.0 6
  91.055 413.0 413
  92.0563 29.0 29
  92.06136 6.0 6
  93.03294 5.0 5
  93.04282 6.0 6
  93.07042 1000.0 999
  94.03089 5.0 5
  94.06509 17.0 17
  94.07382 75.0 75
  95.07343 18.0 18
  108.0181 13.0 13
  110.09707 361.0 361
  111.09427 5.0 5
  111.10173 33.0 33
  114.34709 6.0 6
  123.04538 141.0 141
  124.04955 17.0 17
  136.02092 12.0 12
  151.01923 11.0 11
  151.03911 917.0 916
  152.02896 7.0 7
  152.04173 91.0 91
  175.46463 5.0 5
  263.11661 5.0 5
  278.13937 45.0 45
//