ACCESSION: MSBNK-Eawag-EQ01076606
RECORD_TITLE: Pilocarpine; LC-ESI-QFT; MS2; CE: 50%; 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 50 % (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$SPLASH: splash10-0002-9100000000-490dcb1b83b6192a3b0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -0.6
  55.0416 C3H5N+ 1 55.0417 -0.27
  55.0542 C4H7+ 1 55.0542 -0.53
  68.0495 C4H6N+ 1 68.0495 0.05
  80.0494 C5H6N+ 1 80.0495 -0.68
  81.0448 C4H5N2+ 1 81.0447 0.42
  83.0601 C4H7N2+ 1 83.0604 -3.29
  94.0651 C6H8N+ 1 94.0651 -0.24
  95.0603 C5H7N2+ 1 95.0604 -0.36
  96.0682 C5H8N2+ 1 96.0682 -0.49
  97.076 C5H9N2+ 1 97.076 0.23
  107.0729 C7H9N+ 1 107.073 -0.45
  109.0759 C6H9N2+ 1 109.076 -0.98
  121.0759 C7H9N2+ 1 121.076 -0.62
  122.0839 C7H10N2+ 1 122.0838 0.13
  122.0962 C8H12N+ 1 122.0964 -1.51
  123.0916 C7H11N2+ 1 123.0917 -0.55
  133.0762 C8H9N2+ 1 133.076 1.14
  134.0838 C8H10N2+ 1 134.0838 -0.12
  135.0916 C8H11N2+ 1 135.0917 -0.23
  147.0913 C9H11N2+ 1 147.0917 -2.6
  163.1232 C10H15N2+ 1 163.123 1.35
  209.1282 C11H17N2O2+ 1 209.1285 -1.14
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  54.0338 3655070.8 26
  55.0416 1796689.8 13
  55.0542 3237622.5 23
  68.0495 6971961.5 51
  80.0494 2818846.8 20
  81.0448 5184180 38
  83.0601 2522646.5 18
  94.0651 6043839 44
  95.0603 107572656 792
  96.0682 135528960 999
  97.076 2536304 18
  107.0729 1974062.6 14
  109.0759 5307722.5 39
  121.0759 14021298 103
  122.0839 3284797.8 24
  122.0962 1799602.1 13
  123.0916 4812394 35
  133.0762 4140394.5 30
  134.0838 2722461.5 20
  135.0916 5362476.5 39
  147.0913 2693440 19
  163.1232 4691484 34
  209.1282 4924407.5 36
//
