ACCESSION: MSBNK-NaToxAq-NA003093
RECORD_TITLE: Pilocarpine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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 0.631 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 209.1281
MS$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$SPLASH: splash10-0002-9310000000-ab7259a2696f2a49c1f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0701 C6H9+ 1 81.0699 2.4
  83.0604 C4H7N2+ 1 83.0604 0.4
  94.0651 C6H8N+ 1 94.0651 -0.32
  95.0604 C5H7N2+ 1 95.0604 0.59
  95.0728 C6H9N+ 1 95.073 -1.21
  96.0683 C5H8N2+ 1 96.0682 0.57
  97.0761 C5H9N2+ 1 97.076 0.81
  107.073 C7H9N+ 1 107.073 0.38
  108.0809 C7H10N+ 1 108.0808 0.88
  109.076 C6H9N2+ 1 109.076 0.21
  121.076 C7H9N2+ 1 121.076 0.1
  122.0838 C7H10N2+ 1 122.0838 -0.14
  122.0965 C8H12N+ 1 122.0964 0.9
  123.0917 C7H11N2+ 1 123.0917 0.18
  133.0759 C8H9N2+ 1 133.076 -0.57
  134.0838 C8H10N2+ 1 134.0838 -0.11
  135.0918 C8H11N2+ 1 135.0917 0.79
  136.112 C9H14N+ 1 136.1121 -0.47
  139.0868 C7H11N2O+ 1 139.0866 1.59
  147.0916 C9H11N2+ 1 147.0917 -0.5
  148.0995 C9H12N2+ 1 148.0995 0.11
  151.123 C9H15N2+ 1 151.123 0.39
  163.1231 C10H15N2+ 1 163.123 0.48
  209.1285 C11H17N2O2+ 1 209.1285 0.13
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  81.0701 1568.5 9
  83.0604 2695 15
  94.0651 5029 29
  95.0604 89753.2 532
  95.0728 4871.9 28
  96.0683 168357.2 999
  97.0761 3654.3 21
  107.073 1479.9 8
  108.0809 1016.4 6
  109.076 10129.6 60
  121.076 21726.4 128
  122.0838 6393.9 37
  122.0965 5528.8 32
  123.0917 6796.5 40
  133.0759 5307.7 31
  134.0838 3771 22
  135.0918 9131.9 54
  136.112 1600.5 9
  139.0868 1185.2 7
  147.0916 3210.7 19
  148.0995 4180.5 24
  151.123 4644.6 27
  163.1231 22673.3 134
  209.1285 46731.1 277
//