ACCESSION: MSBNK-NaToxAq-NA002713
RECORD_TITLE: Pilocarpine; LC-ESI-ITFT; MS2; CE: 55%; R=15000; [M+H]+
DATE: 2020.02.21
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2265

CH$NAME: Pilocarpine
CH$NAME: (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₆N₂O₂
CH$EXACT_MASS: 208.1212
CH$SMILES: CC[C@H]1[C@H](COC1=O)Cc2cncn2C
CH$IUPAC: InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1
CH$LINK: CAS 54-71-7
CH$LINK: CHEBI 8207
CH$LINK: KEGG C07474
CH$LINK: PUBCHEM CID:5910
CH$LINK: INCHIKEY QCHFTSOMWOSFHM-WPRPVWTQSA-N
CH$LINK: CHEMSPIDER 5699
CH$LINK: COMPTOX DTXSID1021162

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.630 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 209.1283
MS$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 2.14.1

PK$SPLASH: splash10-0a4i-2290000000-c4626d495e96850e026f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0651 C6H8N+ 1 94.0651 -0.03
  95.0604 C5H7N2+ 1 95.0604 0.55
  96.0683 C5H8N2+ 1 96.0682 0.69
  97.076 C5H9N2+ 1 97.076 -0.27
  109.0761 C6H9N2+ 1 109.076 0.42
  121.0761 C7H9N2+ 1 121.076 0.67
  122.0839 C7H10N2+ 1 122.0838 0.1
  122.0964 C8H12N+ 1 122.0964 -0.48
  134.0843 C8H10N2+ 1 134.0838 3.23
  135.0916 C8H11N2+ 1 135.0917 -0.29
  136.112 C9H14N+ 1 136.1121 -0.54
  151.123 C9H15N2+ 1 151.123 0.22
  163.1231 C10H15N2+ 1 163.123 0.68
  181.1338 C10H17N2O+ 1 181.1335 1.17
  182.1174 C10H16NO2+ 1 182.1176 -0.97
  191.118 C11H15N2O+ 1 191.1179 0.61
  209.1285 C11H17N2O2+ 1 209.1285 0.05
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  94.0651 1895 5
  95.0604 46125.6 126
  96.0683 39830.4 108
  97.076 2557.2 6
  109.0761 3431.3 9
  121.0761 13017.7 35
  122.0839 3407.8 9
  122.0964 4076.6 11
  134.0843 1461 3
  135.0916 3764.8 10
  136.112 2192.2 5
  151.123 4293.4 11
  163.1231 55398.7 151
  181.1338 3181 8
  182.1174 1319.5 3
  191.118 3965.9 10
  209.1285 365409 999
//