ACCESSION: MSBNK-RIKEN-PR301458
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$SPLASH: splash10-0ffx-9810000000-7651e4eb37de9baba8e9
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  56.12629 30.0 30
  65.03867 58.0 58
  66.04443 90.0 90
  67.05309 87.0 87
  67.05813 109.0 109
  68.0573 23.0 23
  69.05436 20.0 20
  77.00995 18.0 18
  77.03943 758.0 757
  77.66131 27.0 27
  78.0452 110.0 110
  80.02151 24.0 24
  80.02734 35.0 35
  80.03333 26.0 26
  80.05803 21.0 21
  81.05664 23.0 23
  81.06912 28.0 28
  81.27151 20.0 20
  82.05872 26.0 26
  82.06629 22.0 22
  91.02242 40.0 40
  91.0493 221.0 221
  91.05467 509.0 508
  91.39082 18.0 18
  92.06176 45.0 45
  93.03407 196.0 196
  93.06309 39.0 39
  93.07045 409.0 409
  93.36731 18.0 18
  93.70071 22.0 22
  94.04296 37.0 37
  94.06392 27.0 27
  108.00793 24.0 24
  108.02092 532.0 531
  108.03254 23.0 23
  108.0821 21.0 21
  109.01684 22.0 22
  109.02415 58.0 58
  110.09693 95.0 95
  111.68542 18.0 18
  113.89983 18.0 18
  123.02151 46.0 46
  123.04324 585.0 584
  123.04845 312.0 312
  124.05087 45.0 45
  136.00999 57.0 57
  150.9903 37.0 37
  151.0383 1000.0 999
  153.04752 22.0 22
  235.78688 24.0 24
  278.13831 254.0 254
  278.15027 75.0 75
//