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MassBank Record: PR311014

Feruloyl agmatine (isomer of 1607); LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR311014
RECORD_TITLE: Feruloyl agmatine (isomer of 1607); LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$NAME: Feruloyl agmatine (isomer of 1607)
CH$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 2.98
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 307.1774

PK$SPLASH: splash10-0a6r-0916000000-20c8b018d4f4a6b9a42e
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  95.04749 20.0 24
  114.10503 105.0 125
  114.35489 16.0 19
  115.09238 20.0 24
  116.74819 17.0 20
  117.03108 76.0 90
  117.04235 22.0 26
  117.31931 16.0 19
  131.13571 33.0 39
  134.03862 17.0 20
  135.03807 29.0 34
  145.03232 187.0 222
  145.04074 29.0 34
  149.05141 20.0 24
  157.116 21.0 25
  164.06573 16.0 19
  177.04239 46.0 55
  177.05632 497.0 590
  178.04848 24.0 28
  178.06891 19.0 23
  221.99394 18.0 21
  232.13626 17.0 20
  247.00854 16.0 19
  248.12718 60.0 71
  250.13464 17.0 20
  290.11975 33.0 39
  290.15833 90.0 107
  307.01373 16.0 19
  307.04245 16.0 19
  307.12119 16.0 19
  307.17737 842.0 999
//

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