ACCESSION: MSBNK-NaToxAq-NA003456
RECORD_TITLE: Pilocarpine; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-0002-9200000000-4a2e333966a0720ecd71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 0.1
  68.0495 C4H6N+ 1 68.0495 -0.19
  80.0495 C5H6N+ 1 80.0495 0.51
  81.0447 C4H5N2+ 1 81.0447 0.2
  81.0575 C5H7N+ 1 81.0573 2.61
  81.0699 C6H9+ 1 81.0699 0.32
  83.0604 C4H7N2+ 1 83.0604 0.72
  94.0652 C6H8N+ 1 94.0651 1.08
  95.0605 C5H7N2+ 1 95.0604 0.86
  96.0683 C5H8N2+ 1 96.0682 0.69
  97.076 C5H9N2+ 1 97.076 -0.01
  105.0699 C8H9+ 1 105.0699 -0.09
  107.0601 C6H7N2+ 1 107.0604 -2.59
  107.0731 C7H9N+ 1 107.073 1.52
  109.0762 C6H9N2+ 1 109.076 1.53
  121.0761 C7H9N2+ 1 121.076 0.33
  122.084 C7H10N2+ 1 122.0838 0.91
  122.0963 C8H12N+ 1 122.0964 -0.8
  123.0917 C7H11N2+ 1 123.0917 0.47
  133.076 C8H9N2+ 1 133.076 0.13
  134.0839 C8H10N2+ 1 134.0838 0.25
  135.0918 C8H11N2+ 1 135.0917 1.15
  136.1123 C9H14N+ 1 136.1121 1.79
  139.0869 C7H11N2O+ 1 139.0866 2.49
  147.0918 C9H11N2+ 1 147.0917 1.08
  148.0994 C9H12N2+ 1 148.0995 -0.89
  149.1075 C9H13N2+ 1 149.1073 0.85
  151.1231 C9H15N2+ 1 151.123 1.02
  163.123 C10H15N2+ 1 163.123 0.4
  209.1284 C11H17N2O2+ 1 209.1285 -0.2
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  67.0542 1806.3 6
  68.0495 7546.7 27
  80.0495 3341.3 12
  81.0447 5994.2 22
  81.0575 1557.2 5
  81.0699 1576.3 5
  83.0604 4195.5 15
  94.0652 9006 33
  95.0605 169172.1 624
  96.0683 270756.2 999
  97.076 3850.7 14
  105.0699 2472.5 9
  107.0601 1990.3 7
  107.0731 2496 9
  109.0762 11412.3 42
  121.0761 25300.5 93
  122.084 4436.1 16
  122.0963 3096.4 11
  123.0917 10844.6 40
  133.076 7025.8 25
  134.0839 5088.4 18
  135.0918 11439.1 42
  136.1123 1429.6 5
  139.0869 2006.6 7
  147.0918 5065.7 18
  148.0994 2418.6 8
  149.1075 1693.3 6
  151.1231 4472.3 16
  163.123 9627.2 35
  209.1284 11113.4 41
//