ACCESSION: MSBNK-NaToxAq-NA003457
RECORD_TITLE: Pilocarpine; LC-ESI-ITFT; MS2; CE: 100%; R=15000; [M+H]+
DATE: 2020.02.22
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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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 0.620 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 209.1282
MS$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$SPLASH: splash10-0002-9100000000-46e61b69acfec151bbba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0495 C4H6N+ 1 68.0495 0.7
  80.0496 C5H6N+ 1 80.0495 1.46
  81.0447 C4H5N2+ 1 81.0447 -0.17
  81.057 C5H7N+ 1 81.0573 -3.13
  81.0697 C6H9+ 1 81.0699 -1.84
  83.0604 C4H7N2+ 1 83.0604 0.27
  94.0651 C6H8N+ 1 94.0651 0.19
  95.0604 C5H7N2+ 1 95.0604 0.37
  96.0682 C5H8N2+ 1 96.0682 0.29
  97.0761 C5H9N2+ 1 97.076 0.77
  107.0606 C6H7N2+ 1 107.0604 2.4
  107.0729 C7H9N+ 1 107.073 -0.91
  109.076 C6H9N2+ 1 109.076 -0.29
  121.076 C7H9N2+ 1 121.076 0.15
  122.084 C7H10N2+ 1 122.0838 1.59
  122.0962 C8H12N+ 1 122.0964 -1.87
  123.0916 C7H11N2+ 1 123.0917 -0.27
  133.076 C8H9N2+ 1 133.076 0.13
  134.084 C8H10N2+ 1 134.0838 1.16
  135.0916 C8H11N2+ 1 135.0917 -0.88
  147.0915 C9H11N2+ 1 147.0917 -1.1
  151.1229 C9H15N2+ 1 151.123 -0.19
  163.123 C10H15N2+ 1 163.123 0.02
  209.1285 C11H17N2O2+ 1 209.1285 0.46
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  68.0495 8058.3 43
  80.0496 2661 14
  81.0447 5077.3 27
  81.057 2205.4 11
  81.0697 1206.1 6
  83.0604 3322.2 18
  94.0651 5887 31
  95.0604 124629.1 677
  96.0682 183849.6 999
  97.0761 2627.9 14
  107.0606 1313.7 7
  107.0729 2386.5 12
  109.076 7533.5 40
  121.076 15789.8 85
  122.084 1848.7 10
  122.0962 1816.3 9
  123.0916 9114 49
  133.076 5569.9 30
  134.084 1954.8 10
  135.0916 6370.4 34
  147.0915 2502.2 13
  151.1229 1487 8
  163.123 3452.5 18
  209.1285 3886.2 21
//