ACCESSION: MSBNK-Eawag-EQ01076607
RECORD_TITLE: Pilocarpine; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0002-9000000000-808efc4926199e1c3e10
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -0.46
  55.0416 C3H5N+ 1 55.0417 -0.75
  55.0542 C4H7+ 1 55.0542 0.16
  56.0494 C3H6N+ 1 56.0495 -2.13
  67.0542 C5H7+ 1 67.0542 -0.6
  68.0494 C4H6N+ 1 68.0495 -0.62
  80.0495 C5H6N+ 1 80.0495 -0.01
  81.0447 C4H5N2+ 1 81.0447 -0.23
  83.0604 C4H7N2+ 1 83.0604 -0.17
  94.0652 C6H8N+ 1 94.0651 0.97
  95.0603 C5H7N2+ 1 95.0604 -0.68
  96.0682 C5H8N2+ 1 96.0682 -0.49
  109.0761 C6H9N2+ 1 109.076 0.84
  121.076 C7H9N2+ 1 121.076 -0.05
  135.0918 C8H11N2+ 1 135.0917 1.23
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  54.0338 14770843 113
  55.0416 5962084.5 45
  55.0542 2110758.2 16
  56.0494 1852120.5 14
  67.0542 1535421.6 11
  68.0494 28868394 221
  80.0495 4445554 34
  81.0447 15464681 118
  83.0604 2971242.2 22
  94.0652 5378264 41
  95.0603 130372688 999
  96.0682 65538836 502
  109.0761 2559784.8 19
  121.076 6202472 47
  135.0918 2520775.8 19
//
