ACCESSION: MSBNK-RIKEN-PR300629
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: registered in RIKEN PlaSMA

CH$NAME: Pilocarpine
CH$COMPOUND_CLASS: Alkaloids and derivatives
CH$FORMULA: C₁₁H₁₆N₂O₂
CH$EXACT_MASS: 208.261
CH$SMILES: CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O
CH$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/t8-,10-/m0/s1
CH$LINK: INCHIKEY QCHFTSOMWOSFHM-WPRPVWTQSA-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 2.398533
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 209.1284542

PK$SPLASH: splash10-0002-9500000000-1eae06ed987011350175
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  65.04051 5.0 5
  68.00936 6.0 6
  68.04929 17.0 17
  68.72171 5.0 5
  69.05502 6.0 6
  69.07103 8.0 8
  77.04185 7.0 7
  79.05518 14.0 14
  79.05951 6.0 6
  80.05119 24.0 24
  81.04371 7.0 7
  81.06839 6.0 6
  83.05482 5.0 5
  83.05943 7.0 7
  83.59161 7.0 7
  91.05316 11.0 11
  92.05296 12.0 12
  93.15063 8.0 8
  94.0659 69.0 69
  94.74059 7.0 7
  95.06121 744.0 743
  95.07472 16.0 16
  95.08277 7.0 7
  95.08775 9.0 9
  96.06796 1000.0 999
  96.08075 7.0 7
  97.07119 79.0 79
  97.07618 29.0 29
  99.07858 5.0 5
  105.06913 7.0 7
  106.06416 8.0 8
  107.05961 9.0 9
  107.07538 15.0 15
  107.08763 7.0 7
  108.07132 7.0 7
  108.08282 6.0 6
  109.0758 80.0 80
  120.07275 6.0 6
  121.06196 19.0 19
  121.07597 180.0 180
  121.08738 22.0 22
  122.08076 51.0 51
  122.09776 56.0 56
  123.07773 16.0 16
  123.08803 47.0 47
  123.09393 32.0 32
  123.102 6.0 6
  124.08981 5.0 5
  125.06977 5.0 5
  125.09515 8.0 8
  133.06224 8.0 8
  133.07404 72.0 72
  133.08261 33.0 33
  134.08183 58.0 58
  135.08138 10.0 10
  135.09248 120.0 120
  136.10735 13.0 13
  136.12186 18.0 18
  137.11572 6.0 6
  138.12088 6.0 6
  139.08931 11.0 11
  144.70766 7.0 7
  147.07787 7.0 7
  147.09004 43.0 43
  147.09822 13.0 13
  148.09142 23.0 23
  148.10159 30.0 30
  149.09839 12.0 12
  149.10992 18.0 18
  150.11259 13.0 13
  151.1185 16.0 16
  151.12593 5.0 5
  151.15106 7.0 7
  152.12323 9.0 9
  161.10992 12.0 12
  162.08632 6.0 6
  163.12364 134.0 134
  164.11801 6.0 6
  165.14445 6.0 6
  166.14574 5.0 5
  181.09488 5.0 5
  191.11279 6.0 6
  191.12563 6.0 6
  209.10919 13.0 13
  209.12639 114.0 114
  209.1349 90.0 90
  209.17668 5.0 5
//