ACCESSION: MSBNK-RIKEN-PR311112
RECORD_TITLE: Caffeoyl putrescin (isomer of 1059); 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$NAME: Caffeoyl putrescin (isomer of 1059)
CH$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 2.42
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 251.1396

PK$SPLASH: splash10-0ik9-2960000000-2e1e55d99a1e0d8c6d6f
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  63.02164 19.0 8
  68.19839 20.0 8
  68.40051 25.0 10
  70.06785 53.0 22
  71.83153 17.0 7
  72.08132 248.0 102
  72.08473 97.0 40
  79.05096 23.0 9
  89.024 17.0 7
  89.03401 55.0 23
  89.04212 37.0 15
  89.04847 21.0 9
  89.10803 431.0 178
  90.03079 34.0 14
  98.06579 30.0 12
  105.03462 17.0 7
  106.0411 21.0 9
  107.04337 25.0 10
  107.04866 40.0 16
  114.09512 20.0 8
  115.09189 36.0 15
  117.03432 353.0 145
  122.93818 21.0 9
  126.06087 19.0 8
  127.08436 50.0 21
  133.03122 19.0 8
  134.03398 17.0 7
  135.04324 226.0 93
  145.02921 578.0 238
  145.06419 21.0 9
  146.02759 17.0 7
  146.03386 29.0 12
  160.10806 29.0 12
  161.03801 24.0 10
  162.02895 17.0 7
  163.01237 24.0 10
  163.03941 2425.0 999
  164.02985 24.0 10
  164.03574 56.0 23
  164.04663 63.0 26
  165.04283 46.0 19
  178.05328 19.0 8
  202.09479 28.0 12
  204.10722 44.0 18
  205.11133 28.0 12
  233.10866 24.0 10
  234.11362 489.0 201
  234.98376 17.0 7
  235.10992 24.0 10
  235.12393 68.0 28
  236.11292 20.0 8
  236.98601 22.0 9
  241.61957 27.0 11
  250.1234 50.0 21
  250.14034 46.0 19
  251.09985 58.0 24
  251.13864 2072.0 854
//