ACCESSION: MSBNK-Eawag-EQ01076605
RECORD_TITLE: Pilocarpine; LC-ESI-QFT; MS2; CE: 40%; 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 40 % (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$SPLASH: splash10-0002-9310000000-2214350c9b76380ad58e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 1.69
  80.0495 C5H6N+ 1 80.0495 -0.3
  81.0574 C5H7N+ 1 81.0573 1.8
  83.0603 C4H7N2+ 1 83.0604 -0.63
  94.0652 C6H8N+ 1 94.0651 1.13
  95.0604 C5H7N2+ 1 95.0604 0.05
  95.073 C6H9N+ 1 95.073 0.1
  96.0682 C5H8N2+ 1 96.0682 -0.1
  97.076 C5H9N2+ 1 97.076 0.15
  107.0729 C7H9N+ 1 107.073 -0.03
  109.076 C6H9N2+ 1 109.076 -0.21
  121.0761 C7H9N2+ 1 121.076 0.45
  122.084 C7H10N2+ 1 122.0838 1.2
  122.0965 C8H12N+ 1 122.0964 0.67
  123.0913 C7H11N2+ 1 123.0917 -2.97
  134.0839 C8H10N2+ 1 134.0838 0.45
  135.0915 C8H11N2+ 1 135.0917 -1.25
  136.1119 C9H14N+ 1 136.1121 -1.6
  147.0917 C9H11N2+ 1 147.0917 0.09
  148.0997 C9H12N2+ 1 148.0995 1.13
  151.1228 C9H15N2+ 1 151.123 -0.9
  163.123 C10H15N2+ 1 163.123 -0.14
  209.1285 C11H17N2O2+ 1 209.1285 0.02
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  55.0543 2736891 24
  80.0495 2311893.5 20
  81.0574 1158535.6 10
  83.0603 2567694.8 22
  94.0652 5864309.5 52
  95.0604 87196616 774
  95.073 5208630 46
  96.0682 112509040 999
  97.076 3675952.8 32
  107.0729 1647769.4 14
  109.076 7263455.5 64
  121.0761 15811915 140
  122.084 3787167.2 33
  122.0965 6456766.5 57
  123.0913 3118886.2 27
  134.0839 3636638.8 32
  135.0915 6216378.5 55
  136.1119 1762538.6 15
  147.0917 2580936.5 22
  148.0997 2117498.8 18
  151.1228 3255778.5 28
  163.123 17755898 157
  209.1285 35503608 315
//
