ACCESSION: MSBNK-RIKEN-PR301584
RECORD_TITLE: Convolvamine; 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$NAME: Convolvamine
CH$COMPOUND_CLASS: P-methoxybenzoic acids and derivatives
CH$FORMULA: C₁₇H₂₃NO₄
CH$EXACT_MASS: 305.374
CH$SMILES: COC1=C(OC)C=C(C=C1)C(=O)OC1CC2CCC(C1)N2C
CH$IUPAC: InChI=1S/C17H23NO4/c1-18-12-5-6-13(18)10-14(9-12)22-17(19)11-4-7-15(20-2)16(8-11)21-3/h4,7-8,12-14H,5-6,9-10H2,1-3H3
CH$LINK: INCHIKEY AEFPCFUCFQBXDQ-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 3.947533
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 306.1699847

PK$SPLASH: splash10-0006-9200000000-10f9fccf3289f015abae
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  53.10565 12.0 12
  56.04906 12.0 12
  56.05302 13.0 13
  56.54868 9.0 9
  65.03764 58.0 58
  66.03927 10.0 10
  66.04539 14.0 14
  66.05093 17.0 17
  67.05215 66.0 66
  67.05624 182.0 182
  67.56698 14.0 14
  68.05016 86.0 86
  68.0564 9.0 9
  69.06891 17.0 17
  70.06626 11.0 11
  76.03043 10.0 10
  77.0406 575.0 574
  77.38801 11.0 11
  78.04319 24.0 24
  78.05402 18.0 18
  79.05015 40.0 40
  79.05469 114.0 114
  79.05979 42.0 42
  80.054 10.0 10
  80.06134 10.0 10
  80.06731 11.0 11
  81.0598 11.0 11
  81.0713 10.0 10
  81.93415 12.0 12
  82.06593 109.0 109
  82.07307 25.0 25
  83.07331 11.0 11
  88.05647 12.0 12
  90.73601 11.0 11
  91.05537 909.0 908
  91.8856 10.0 10
  92.02917 14.0 14
  92.05564 18.0 18
  92.05933 52.0 52
  92.06444 31.0 31
  92.43339 24.0 24
  93.03096 11.0 11
  93.05398 14.0 14
  93.07053 1000.0 999
  93.45086 17.0 17
  93.62373 10.0 10
  94.03362 14.0 14
  94.04333 74.0 74
  94.06525 96.0 96
  94.0746 46.0 46
  95.06686 18.0 18
  95.07353 15.0 15
  95.08472 62.0 62
  95.0927 11.0 11
  96.08259 24.0 24
  96.09039 13.0 13
  97.80608 11.0 11
  104.02397 16.0 16
  105.02913 12.0 12
  105.07316 10.0 10
  107.01485 26.0 26
  107.03547 11.0 11
  107.05112 34.0 34
  108.07618 18.0 18
  108.08388 39.0 39
  109.08998 14.0 14
  109.09634 31.0 31
  110.06034 10.0 10
  120.02305 15.0 15
  121.01466 10.0 10
  121.02413 23.0 23
  121.03062 10.0 10
  122.03036 76.0 76
  122.03844 65.0 65
  122.09652 42.0 42
  122.10204 23.0 23
  123.04313 14.0 14
  124.04534 10.0 10
  124.11258 417.0 417
  125.11562 42.0 42
  135.04509 9.0 9
  137.04279 16.0 16
  137.05943 55.0 55
  137.06818 26.0 26
  138.06097 11.0 11
  140.10928 10.0 10
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  165.04248 15.0 15
  165.05576 139.0 139
  242.7686 9.0 9
  271.98676 12.0 12
  285.1196 16.0 16
//