ACCESSION: MSBNK-RIKEN-PR301553
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$SPLASH: splash10-0006-9200000000-002eaa01f5046c151beb
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  55.54482 11.0 11
  62.44426 13.0 13
  65.01017 8.0 8
  65.03213 8.0 8
  65.03777 18.0 18
  67.05257 137.0 137
  67.05643 183.0 183
  68.0441 8.0 8
  68.053 42.0 42
  69.0357 23.0 23
  70.06545 44.0 44
  70.06932 15.0 15
  76.99293 17.0 17
  77.02522 9.0 9
  77.03995 662.0 661
  78.04095 20.0 20
  78.04713 28.0 28
  78.05116 13.0 13
  79.03825 11.0 11
  79.05186 76.0 76
  79.05622 31.0 31
  79.08282 9.0 9
  80.05214 9.0 9
  80.53845 8.0 8
  81.03902 10.0 10
  81.06209 11.0 11
  81.07118 39.0 39
  82.06142 27.0 27
  82.06947 27.0 27
  83.07595 13.0 13
  90.74853 11.0 11
  91.03651 8.0 8
  91.05487 802.0 801
  91.66436 8.0 8
  91.71724 8.0 8
  92.02775 20.0 20
  92.05656 87.0 87
  92.76266 8.0 8
  93.07108 1000.0 999
  93.09394 8.0 8
  94.03287 21.0 21
  94.04097 10.0 10
  94.04802 8.0 8
  94.06405 50.0 50
  94.07294 127.0 127
  94.39478 9.0 9
  95.045 8.0 8
  95.04828 18.0 18
  95.07301 84.0 84
  95.08234 62.0 62
  95.08891 69.0 69
  96.07955 59.0 59
  96.09062 8.0 8
  97.08863 10.0 10
  98.09115 12.0 12
  105.03606 8.0 8
  107.01006 10.0 10
  107.03928 8.0 8
  108.05594 9.0 9
  108.07834 19.0 19
  108.90414 8.0 8
  109.06622 37.0 37
  109.07908 9.0 9
  109.08984 66.0 66
  121.02498 11.0 11
  121.03072 34.0 34
  121.08183 8.0 8
  122.03278 78.0 78
  122.09951 10.0 10
  124.08456 10.0 10
  124.1124 473.0 473
  124.48411 8.0 8
  125.11361 33.0 33
  125.12141 41.0 41
  136.05417 11.0 11
  137.06128 83.0 83
  138.0652 11.0 11
  149.0249 11.0 11
  165.04816 27.0 27
  165.05664 187.0 187
  166.05696 18.0 18
  167.02592 11.0 11
//