ACCESSION: MSBNK-RIKEN-PR301474
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$SPLASH: splash10-0096-9500000000-55aa927742fbde027dc7
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  51.02414 20.0 20
  55.01865 91.0 91
  65.03899 95.0 95
  66.05249 31.0 31
  67.05531 290.0 290
  68.04685 16.0 16
  69.05815 62.0 62
  70.06638 20.0 20
  72.53582 45.0 45
  77.02634 18.0 18
  77.03877 938.0 937
  78.03927 56.0 56
  78.04578 70.0 70
  79.01894 19.0 19
  79.5519 16.0 16
  79.58833 16.0 16
  80.02661 117.0 117
  80.05069 75.0 75
  81.0575 66.0 66
  82.06071 26.0 26
  82.0683 24.0 24
  84.08001 20.0 20
  91.01835 17.0 17
  91.05591 1000.0 999
  92.0586 80.0 80
  93.0362 177.0 177
  93.0612 45.0 45
  93.06757 137.0 137
  93.0723 334.0 334
  93.08079 21.0 21
  94.03345 26.0 26
  94.06483 41.0 41
  94.07373 152.0 152
  95.04881 50.0 50
  95.05247 26.0 26
  95.06322 17.0 17
  95.06866 50.0 50
  108.02105 767.0 766
  109.02538 46.0 46
  110.09788 92.0 92
  111.09832 16.0 16
  111.10297 28.0 28
  123.01941 21.0 21
  123.04382 952.0 951
  124.03508 31.0 31
  124.0443 23.0 23
  136.01839 20.0 20
  148.08292 16.0 16
  151.01427 24.0 24
  151.0392 745.0 744
  152.04068 19.0 19
  152.04742 40.0 40
  153.04906 16.0 16
//