ACCESSION: MSBNK-RIKEN-PR311111
RECORD_TITLE: Caffeoyl putrescin (isomer of 1060); 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$NAME: Caffeoyl putrescin (isomer of 1060)
CH$COMPOUND_CLASS: Caffeic acid and derivatives
CH$FORMULA: C₁₃H₁₈N₂O₃
CH$EXACT_MASS: 250.298
CH$SMILES: O=C(C=CC=1C=CC(O)=C(O)C=1)NCCCCN
CH$IUPAC: InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)
CH$LINK: INCHIKEY KTZNZCYTXQYEHT-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 2.22
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 251.1407

PK$SPLASH: splash10-0w29-3970000000-0b9b7c68c46f69625d43
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  72.07652 46.0 61
  79.05623 30.0 40
  89.03784 38.0 50
  89.09205 33.0 44
  89.10799 190.0 251
  90.11092 21.0 28
  106.04359 32.0 42
  107.04988 18.0 24
  112.52412 16.0 21
  115.09145 17.0 22
  117.00277 22.0 29
  117.03072 34.0 45
  117.0367 29.0 38
  118.0341 18.0 24
  123.0442 16.0 21
  135.03702 20.0 26
  135.04602 110.0 145
  137.05029 27.0 36
  145.02696 87.0 115
  145.03365 36.0 48
  146.0352 19.0 25
  147.07639 18.0 24
  154.41937 16.0 21
  162.83636 16.0 21
  163.03917 484.0 639
  164.03969 16.0 21
  172.99123 17.0 22
  234.0985 16.0 21
  234.11093 78.0 103
  236.13208 16.0 21
  251.13988 757.0 999
  251.16528 19.0 25
  251.24666 16.0 21
//