ACCESSION: MSBNK-Eawag-EQ01076609
RECORD_TITLE: Pilocarpine; LC-ESI-QFT; MS2; CE: 80%; 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 80 % (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$SPLASH: splash10-0fr2-9000000000-d98197a9f7951b7660ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1
  54.0338 C3H4N+ 1 54.0338 -0.32
  55.0417 C3H5N+ 1 55.0417 0.91
  67.0419 C4H5N+ 1 67.0417 3.2
  68.0495 C4H6N+ 1 68.0495 -0.28
  80.0497 C5H6N+ 1 80.0495 2.56
  81.0447 C4H5N2+ 1 81.0447 -0.42
  94.0652 C6H8N+ 1 94.0651 0.65
  95.0604 C5H7N2+ 1 95.0604 -0.12
  96.0681 C5H8N2+ 1 96.0682 -0.89
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  53.0385 2332875 55
  54.0338 21596454 517
  55.0417 3579913.8 85
  67.0419 801025.1 19
  68.0495 23117956 553
  80.0497 1981240.8 47
  81.0447 11248662 269
  94.0652 676784.9 16
  95.0604 41723060 999
  96.0681 2335092.8 55
//
