ACCESSION: MSBNK-RIKEN-PR310429
RECORD_TITLE: Procaine; 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-1

CH$NAME: Procaine
CH$COMPOUND_CLASS: Others
CH$FORMULA: C₁₃H₂₀N₂O₂
CH$EXACT_MASS: 236.315
CH$SMILES: CCN(CC)CCOC(=O)C1=CC=C(N)C=C1
CH$IUPAC: InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3
CH$LINK: INCHIKEY MFDFERRIHVXMIY-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 2.75
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 237.15975

PK$SPLASH: splash10-0fe0-0940000000-6efef503bffbe9292835
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  72.07681 53.0 16
  72.08532 18.0 6
  73.08382 25.0 8
  92.01559 22.0 7
  92.05143 119.0 37
  100.09307 23.0 7
  100.09891 21.0 7
  100.11282 2199.0 682
  100.8123 20.0 6
  101.10969 146.0 45
  101.12176 45.0 14
  120.04451 1750.0 543
  121.04337 21.0 7
  121.05182 82.0 25
  121.37788 21.0 7
  123.40548 19.0 6
  129.52394 20.0 6
  154.27673 18.0 6
  164.05862 109.0 34
  164.07109 1431.0 444
  165.02908 17.0 5
  165.06847 34.0 11
  165.07698 148.0 46
  170.01604 17.0 5
  192.59538 17.0 5
  236.15565 20.0 6
  236.67595 40.0 12
  237.16222 3219.0 999
  237.2059 18.0 6
//