ACCESSION: MSBNK-RIKEN-PR301568
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$SPLASH: splash10-0006-9200000000-043aacdd7cb289d4551e
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  58.06496 10.0 10
  65.04102 46.0 46
  66.04279 10.0 10
  66.04869 18.0 18
  67.03796 10.0 10
  67.05425 220.0 220
  67.06084 28.0 28
  67.11965 8.0 8
  68.04605 14.0 14
  68.05241 65.0 65
  68.05701 41.0 41
  68.08024 6.0 6
  69.06644 6.0 6
  69.0749 8.0 8
  70.06622 20.0 20
  71.08401 8.0 8
  77.02769 18.0 18
  77.03906 573.0 572
  78.0421 16.0 16
  78.04704 10.0 10
  78.05278 8.0 8
  78.59437 9.0 9
  79.0482 11.0 11
  79.05576 88.0 88
  80.03237 10.0 10
  80.04483 6.0 6
  80.05278 18.0 18
  80.05958 11.0 11
  81.05322 9.0 9
  81.07158 26.0 26
  82.06168 16.0 16
  82.06661 19.0 19
  83.07442 37.0 37
  89.10108 8.0 8
  91.0318 8.0 8
  91.05453 787.0 786
  91.53723 6.0 6
  91.70548 6.0 6
  91.75365 8.0 8
  92.0273 13.0 13
  92.05888 62.0 62
  92.06677 17.0 17
  92.82545 7.0 7
  93.03061 7.0 7
  93.06961 1000.0 999
  93.09412 7.0 7
  94.03939 104.0 104
  94.04572 61.0 61
  94.06888 107.0 107
  94.07432 65.0 65
  95.06857 16.0 16
  95.07767 25.0 25
  95.08578 119.0 119
  96.05132 8.0 8
  96.08111 51.0 51
  96.08853 9.0 9
  96.44473 6.0 6
  97.0867 15.0 15
  98.99732 13.0 13
  103.73117 6.0 6
  105.03719 13.0 13
  107.01275 10.0 10
  107.0527 8.0 8
  107.08775 8.0 8
  108.08221 62.0 62
  109.0637 25.0 25
  109.08739 39.0 39
  109.16822 16.0 16
  120.07365 13.0 13
  121.02953 21.0 21
  121.75455 6.0 6
  122.03497 39.0 39
  122.04102 50.0 50
  122.10023 8.0 8
  124.11124 379.0 379
  124.12305 14.0 14
  125.10532 7.0 7
  125.11501 23.0 23
  125.12467 15.0 15
  135.05145 11.0 11
  137.01657 8.0 8
  137.05945 101.0 101
  137.0686 31.0 31
  137.13417 10.0 10
  138.05859 19.0 19
  139.0394 11.0 11
  164.91196 6.0 6
  165.04797 104.0 104
  165.05649 92.0 92
  165.11412 6.0 6
  192.28743 11.0 11
  196.30946 9.0 9
  245.14919 10.0 10
//