ACCESSION: MSBNK-RIKEN-PR310735
RECORD_TITLE: Sinapoylagmatine; 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$NAME: Sinapoylagmatine
CH$COMPOUND_CLASS: Sinapinic acid and derivatives
CH$FORMULA: C₁₆H₂₄N₄O₄
CH$EXACT_MASS: 336.392
CH$SMILES: COC1=CC(=CC(=C1O)OC)C=CC(=O)NCCCCN=C(N)N
CH$IUPAC: InChI=1S/C16H24N4O4/c1-23-12-9-11(10-13(24-2)15(12)22)5-6-14(21)19-7-3-4-8-20-16(17)18/h5-6,9-10,22H,3-4,7-8H2,1-2H3,(H,19,21)(H4,17,18,20)
CH$LINK: INCHIKEY RMPWIMTWMOPCAR-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 3.27
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 337.1884

PK$SPLASH: splash10-000i-0639000000-2fc663fd984d33c085ba
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  60.05781 20.0 47
  91.04768 24.0 56
  113.93604 29.0 68
  114.10371 43.0 101
  145.02899 38.0 89
  147.03598 19.0 45
  147.04469 33.0 78
  160.01781 16.0 38
  173.10674 19.0 45
  175.0367 75.0 176
  177.04961 16.0 38
  177.05745 44.0 103
  179.07253 16.0 38
  198.96242 17.0 40
  207.06944 72.0 169
  208.06999 86.0 202
  209.07486 16.0 38
  320.17105 26.0 61
  336.14706 22.0 52
  337.19022 425.0 999
//