ACCESSION: MSBNK-RIKEN-PR310553
RECORD_TITLE: Pilocarpine; 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$NAME: Pilocarpine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₁H₁₆N₂O₂
CH$EXACT_MASS: 208.261
CH$SMILES: CCC1C(CC2=CN=CN2C)COC1=O
CH$IUPAC: InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3
CH$LINK: INCHIKEY QCHFTSOMWOSFHM-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 2.4
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 209.12845

PK$SPLASH: splash10-0a4i-1290000000-aa27d7e0470f026004c6
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
  55.04084 40.0 1
  61.93811 21.0 1
  67.05805 46.0 2
  67.66839 17.0 1
  68.04741 26.0 1
  80.04883 77.0 3
  81.04507 20.0 1
  81.05616 32.0 1
  83.05888 26.0 1
  84.02034 32.0 1
  84.80145 19.0 1
  93.2086 21.0 1
  93.80584 20.0 1
  94.04963 33.0 1
  94.06738 132.0 4
  94.77116 20.0 1
  95.06063 2352.0 78
  95.3769 20.0 1
  95.86426 34.0 1
  96.06879 1707.0 56
  96.15086 21.0 1
  96.96782 18.0 1
  97.07205 235.0 8
  98.05818 20.0 1
  99.8045 17.0 1
  102.88207 17.0 1
  103.05917 26.0 1
  104.02374 34.0 1
  105.05489 20.0 1
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  108.07703 16.0 1
  108.08463 83.0 3
  109.05027 44.0 1
  109.07658 295.0 10
  109.08767 26.0 1
  110.06509 20.0 1
  110.08246 44.0 1
  111.96775 17.0 1
  112.06456 18.0 1
  112.11294 19.0 1
  115.19903 29.0 1
  117.05947 24.0 1
  118.06717 43.0 1
  120.069 50.0 2
  121.07781 743.0 25
  122.07714 115.0 4
  122.08555 160.0 5
  122.09888 283.0 9
  123.05656 40.0 1
  123.0915 117.0 4
  124.08912 25.0 1
  124.11453 28.0 1
  124.21116 35.0 1
  131.07693 20.0 1
  132.08151 68.0 2
  132.3378 20.0 1
  133.0654 84.0 3
  133.07812 161.0 5
  134.0802 60.0 2
  135.04787 25.0 1
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  135.06546 19.0 1
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  136.54161 23.0 1
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  164.61308 35.0 1
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  183.92935 23.0 1
  191.07849 21.0 1
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  191.10764 17.0 1
  191.12282 165.0 5
  195.28322 22.0 1
  205.13202 43.0 1
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  209.01303 25.0 1
  209.0575 19.0 1
  209.06419 54.0 2
  209.09241 74.0 2
  209.13008 30281.0 999
  209.17191 953.0 31
  209.20863 55.0 2
  209.30281 51.0 2
//