ACCESSION: MSBNK-NaToxAq-NA002710
RECORD_TITLE: Pilocarpine; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40% (nominal)
AC$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$SPLASH: splash10-0a4i-0090000000-df1aa882a1ed062f235b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0605 C5H7N2+ 1 95.0604 1.03
  96.0683 C5H8N2+ 1 96.0682 0.77
  121.076 C7H9N2+ 1 121.076 0.16
  163.1231 C10H15N2+ 1 163.123 1.05
  181.1337 C10H17N2O+ 1 181.1335 0.83
  182.1181 C10H16NO2+ 1 182.1176 2.8
  191.1178 C11H15N2O+ 1 191.1179 -0.66
  209.1286 C11H17N2O2+ 1 209.1285 0.56
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  95.0605 14046.1 10
  96.0683 5353.1 4
  121.076 3782 2
  163.1231 34534.9 26
  181.1337 2308.2 1
  182.1181 1390.2 1
  191.1178 2702.6 2
  209.1286 1281031.4 999
//