ACCESSION: MSBNK-RIKEN-PR311113
RECORD_TITLE: Caffeoyl lysine; 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$NAME: Caffeoyl lysine
CH$COMPOUND_CLASS: Caffeic acid and derivatives
CH$FORMULA: C₁₅H₂₀N₂O₅
CH$EXACT_MASS: 308.334
CH$SMILES: NC(CCCCNC(=O)C=CC1=CC(O)=C(O)C=C1)C(O)=O
CH$IUPAC: InChI=1S/C15H20N2O5/c16-11(15(21)22)3-1-2-8-17-14(20)7-5-10-4-6-12(18)13(19)9-10/h4-7,9,11,18-19H,1-3,8,16H2,(H,17,20)(H,21,22)
CH$LINK: INCHIKEY WVFMZTORJFNZPK-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 2.61
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 309.1461

PK$SPLASH: splash10-08fs-0903000000-e5a8004c6075fb5cfab8
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  70.06635 24.0 58
  79.05677 18.0 43
  84.08 42.0 101
  107.04589 23.0 55
  110.0239 27.0 65
  117.03661 106.0 255
  128.08385 17.0 41
  129.10574 20.0 48
  130.08498 50.0 120
  130.09445 18.0 43
  131.03165 24.0 58
  131.07033 17.0 41
  131.0907 18.0 43
  135.04495 64.0 154
  145.02942 125.0 300
  145.98804 16.0 38
  146.03622 26.0 62
  147.10809 89.0 214
  147.11617 92.0 221
  148.11963 20.0 48
  163.00189 20.0 48
  163.03897 416.0 999
  164.0439 55.0 132
  244.10651 19.0 46
  246.11848 17.0 41
  263.14526 17.0 41
  290.11835 18.0 43
  307.12506 17.0 41
  307.14062 32.0 77
  308.14053 20.0 48
  308.84271 18.0 43
  309.13187 91.0 219
  309.14572 239.0 574
//