ACCESSION: MSBNK-RIKEN-PR301490
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$SPLASH: splash10-0096-9600000000-bdfdbc010e958ee98efd
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  51.02563 22.0 22
  65.0361 124.0 124
  65.0405 135.0 135
  66.04095 34.0 34
  67.04833 94.0 94
  67.05888 71.0 71
  77.03648 302.0 302
  77.04136 444.0 444
  78.03126 22.0 22
  78.04155 52.0 52
  78.04543 38.0 38
  79.05354 30.0 30
  80.02576 77.0 77
  80.03051 78.0 78
  80.04847 24.0 24
  82.0659 22.0 22
  91.01341 22.0 22
  91.05553 962.0 961
  92.06007 114.0 114
  93.0321 18.0 18
  93.03757 60.0 60
  93.07019 428.0 428
  93.07864 58.0 58
  94.06544 22.0 22
  94.07729 22.0 22
  108.00994 23.0 23
  108.01978 393.0 393
  108.02738 128.0 128
  109.02687 20.0 20
  110.09613 22.0 22
  118.06509 23.0 23
  123.04415 1000.0 999
  124.03235 22.0 22
  124.05048 98.0 98
  136.01347 24.0 24
  137.02975 31.0 31
  141.06122 28.0 28
  151.00304 30.0 30
  151.04002 598.0 597
  152.03218 26.0 26
  152.04332 35.0 35
//