ACCESSION: MSBNK-Eawag-EQ01076604
RECORD_TITLE: Pilocarpine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10766
CH$NAME: Pilocarpine
CH$NAME: (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one
CH$NAME: 3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H16N2O2
CH$EXACT_MASS: 208.1211778
CH$SMILES: CCC1C(COC1=O)CC2=CN=CN2C
CH$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$LINK: CAS 54-71-7
CH$LINK: CHEBI 39460
CH$LINK: PUBCHEM CID:5910
CH$LINK: INCHIKEY QCHFTSOMWOSFHM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4653
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-234
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.369 min
MS$FOCUSED_ION: BASE_PEAK 209.128
MS$FOCUSED_ION: PRECURSOR_M/Z 209.1285
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0a4j-7590000000-d78b53807a4bd9a4abd1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0651 C6H8N+ 1 94.0651 -0.33
  95.0603 C5H7N2+ 1 95.0604 -0.36
  95.0729 C6H9N+ 1 95.073 -0.79
  96.0681 C5H8N2+ 1 96.0682 -0.57
  109.0761 C6H9N2+ 1 109.076 0.91
  121.0759 C7H9N2+ 1 121.076 -0.93
  122.0839 C7H10N2+ 1 122.0838 0.01
  122.0964 C8H12N+ 1 122.0964 -0.02
  123.0918 C7H11N2+ 1 123.0917 0.69
  133.0754 C8H9N2+ 1 133.076 -4.7
  134.0837 C8H10N2+ 1 134.0838 -1.15
  135.0916 C8H11N2+ 1 135.0917 -0.8
  136.1116 C9H14N+ 1 136.1121 -3.29
  148.0992 C9H12N2+ 1 148.0995 -1.76
  163.1229 C10H15N2+ 1 163.123 -0.7
  191.1177 C11H15N2O+ 1 191.1179 -1.19
  209.1283 C11H17N2O2+ 1 209.1285 -0.7
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  94.0651 3710708 24
  95.0603 63810752 425
  95.0729 3295715 21
  96.0681 50841428 338
  109.0761 5728867.5 38
  121.0759 15392272 102
  122.0839 5116116.5 34
  122.0964 6161799.5 41
  123.0918 1627686.6 10
  133.0754 1602030.5 10
  134.0837 1929817.2 12
  135.0916 4665898 31
  136.1116 2440614.2 16
  148.0992 2266874.2 15
  163.1229 38993384 259
  191.1177 2750102 18
  209.1283 149950384 999
//
