ACCESSION: MSBNK-RIKEN-PR311082
RECORD_TITLE: Dicoumaroyl Spermidine; 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: Annotation level-3

CH$NAME: Dicoumaroyl Spermidine
CH$COMPOUND_CLASS: Coumaric acid and derivatives
CH$FORMULA: C₂₅H₃₁N₃O₄
CH$EXACT_MASS: 437.54
CH$SMILES: O=C(C=CC1=CC=C(O)C=C1)NCCCNCCCCNC(=O)C=CC2=CC=C(O)C=C2
CH$IUPAC: InChI=1S/C25H31N3O4/c29-22-10-4-20(5-11-22)8-14-24(31)27-18-2-1-16-26-17-3-19-28-25(32)15-9-21-6-12-23(30)13-7-21/h4-15,26,29-30H,1-3,16-19H2,(H,27,31)(H,28,32)
CH$LINK: INCHIKEY QYBCBMVQSCJMSA-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 3.83
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 438.2398

PK$SPLASH: splash10-000i-0370900000-cc4c51ff9b400948ece3
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  72.0793 24.0 6
  72.08336 35.0 8
  113.0742 18.0 4
  119.04462 21.0 5
  119.05199 38.0 9
  129.13667 27.0 6
  138.05794 16.0 4
  146.16612 24.0 6
  147.02777 23.0 6
  147.04401 1055.0 253
  147.8878 16.0 4
  148.04007 30.0 7
  148.04999 162.0 39
  149.05345 30.0 7
  155.1042 18.0 4
  156.11182 16.0 4
  156.11772 28.0 7
  162.09912 29.0 7
  171.15251 18.0 4
  172.14275 34.0 8
  176.09184 33.0 8
  176.60718 18.0 4
  181.42245 20.0 5
  186.05902 17.0 4
  203.11703 57.0 14
  203.1299 37.0 9
  203.58372 16.0 4
  204.0649 18.0 4
  204.10275 1224.0 294
  205.10693 179.0 43
  208.86426 17.0 4
  215.34647 17.0 4
  218.0354 18.0 4
  218.12488 49.0 12
  219.11725 27.0 6
  221.12463 84.0 20
  222.12532 16.0 4
  222.13463 33.0 8
  249.24297 25.0 6
  252.24872 20.0 5
  265.72052 16.0 4
  274.18976 46.0 11
  274.20645 38.0 9
  275.17502 265.0 64
  275.19684 23.0 6
  276.17194 70.0 17
  276.18195 73.0 18
  276.19891 22.0 5
  292.20547 934.0 224
  293.20074 172.0 41
  293.21442 86.0 21
  294.19168 17.0 4
  294.21231 37.0 9
  295.21381 23.0 6
  318.18729 35.0 8
  367.1564 17.0 4
  396.23242 16.0 4
  420.22269 21.0 5
  421.20752 58.0 14
  421.23175 56.0 13
  422.17557 16.0 4
  422.21127 66.0 16
  438.14746 49.0 12
  438.23956 4160.0 999
//