ACCESSION: MSBNK-RIKEN-PR311015
RECORD_TITLE: Feruloyl agmatine (isomer of 1608); 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$NAME: Feruloyl agmatine (isomer of 1608)
CH$COMPOUND_CLASS: Ferulic acid and derivatives
CH$FORMULA: C₁₅H₂₂N₄O₃
CH$EXACT_MASS: 306.366
CH$SMILES: O=C(C=CC1=CC=C(O)C(OC)=C1)NCCCCNC(=N)N
CH$IUPAC: InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)
CH$LINK: INCHIKEY UBMDAKWARMURDL-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 3.22
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 307.177

PK$SPLASH: splash10-0a6r-0926000000-d469c30f2eb33909231e
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  59.04727 21.0 14
  90.04235 18.0 12
  114.10543 60.0 39
  115.06489 16.0 10
  115.09132 16.0 10
  115.09998 17.0 11
  117.03396 214.0 140
  119.30257 17.0 11
  131.12981 37.0 24
  134.03627 17.0 11
  145.02859 456.0 298
  146.03448 88.0 57
  149.05672 57.0 37
  163.03078 20.0 13
  177.0401 62.0 40
  177.05603 972.0 634
  177.07281 26.0 17
  178.05428 89.0 58
  178.06335 53.0 35
  194.08557 18.0 12
  198.96437 21.0 14
  220.50662 16.0 10
  228.16025 18.0 12
  247.14272 34.0 22
  248.11758 69.0 45
  248.13109 55.0 36
  265.14319 18.0 12
  273.12354 30.0 20
  273.13461 39.0 25
  284.5535 20.0 13
  290.13599 25.0 16
  290.14786 71.0 46
  290.1633 120.0 78
  307.17694 1531.0 999
//