ACCESSION: MSBNK-RIKEN-PR311021
RECORD_TITLE: Dihydoroferuloyl Octylamine; 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$NAME: Dihydoroferuloyl Octylamine
CH$COMPOUND_CLASS: Ferulic acid and derivatives
CH$FORMULA: C₁₈H₃₁NO₃
CH$EXACT_MASS: 309.45
CH$SMILES: CCCCCCCCNC(O)CCC1=CC(OC)=C(O)C=C1
CH$IUPAC: InChI=1S/C18H31NO3/c1-3-4-5-6-7-8-13-19-18(21)12-10-15-9-11-16(20)17(14-15)22-2/h9,11,14,18-21H,3-8,10,12-13H2,1-2H3
CH$LINK: INCHIKEY HNHHAOUUFVYDEW-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 5.25
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 310.2363

PK$SPLASH: splash10-03di-0349000000-a94217e88078b067385d
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  94.07606 18.0 25
  101.11255 29.0 41
  122.05939 20.0 28
  123.06947 20.0 28
  135.11708 27.0 38
  145.0304 40.0 56
  151.11287 25.0 35
  161.99634 16.0 22
  165.14493 19.0 27
  166.16933 16.0 22
  173.12801 20.0 28
  177.05696 76.0 107
  177.06667 36.0 51
  192.13452 30.0 42
  192.1425 19.0 27
  204.14883 36.0 51
  219.16222 18.0 25
  256.21344 30.0 42
  269.06882 22.0 31
  270.04364 23.0 32
  290.21478 33.0 46
  290.2265 19.0 27
  291.21744 24.0 34
  292.21933 174.0 244
  292.23016 115.0 161
  292.24509 17.0 24
  293.22455 18.0 25
  308.19397 50.0 70
  308.22687 137.0 192
  308.25836 34.0 48
  309.22275 56.0 79
  309.23209 91.0 128
  310.11514 20.0 28
  310.2178 27.0 38
  310.23816 712.0 999
//