ACCESSION: MSBNK-NaToxAq-NA003455
RECORD_TITLE: Pilocarpine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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$SPLASH: splash10-0002-9200000000-1d81293f081a7eb77e0d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0495 C4H6N+ 1 68.0495 0.48
80.0495 C5H6N+ 1 80.0495 0.51
81.0447 C4H5N2+ 1 81.0447 -0.17
81.0574 C5H7N+ 1 81.0573 1.77
81.0699 C6H9+ 1 81.0699 0.79
83.0605 C4H7N2+ 1 83.0604 1.09
94.0652 C6H8N+ 1 94.0651 1.24
95.0605 C5H7N2+ 1 95.0604 1.02
96.0683 C5H8N2+ 1 96.0682 0.69
97.0761 C5H9N2+ 1 97.076 0.62
105.0701 C8H9+ 1 105.0699 1.94
107.0606 C6H7N2+ 1 107.0604 1.9
107.073 C7H9N+ 1 107.073 0.23
108.0808 C7H10N+ 1 108.0808 -0.18
109.0761 C6H9N2+ 1 109.076 0.48
121.0761 C7H9N2+ 1 121.076 0.65
122.0839 C7H10N2+ 1 122.0838 0.78
122.0964 C8H12N+ 1 122.0964 0.19
123.0918 C7H11N2+ 1 123.0917 0.66
133.076 C8H9N2+ 1 133.076 0.01
134.084 C8H10N2+ 1 134.0838 0.81
135.0917 C8H11N2+ 1 135.0917 0.47
136.1119 C9H14N+ 1 136.1121 -1.12
139.0865 C7H11N2O+ 1 139.0866 -0.69
147.0919 C9H11N2+ 1 147.0917 1.29
148.0995 C9H12N2+ 1 148.0995 0.24
149.1074 C9H13N2+ 1 149.1073 0.23
151.1232 C9H15N2+ 1 151.123 1.63
163.1232 C10H15N2+ 1 163.123 1.14
209.1284 C11H17N2O2+ 1 209.1285 -0.06
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
68.0495 8731.1 23
80.0495 3763.6 10
81.0447 5419.9 14
81.0574 2982.2 8
81.0699 1941.6 5
83.0605 5665.2 15
94.0652 12214.8 33
95.0605 210340.5 574
96.0683 365762.2 999
97.0761 6314.6 17
105.0701 1954.2 5
107.0606 2631.9 7
107.073 4859.3 13
108.0808 1872.1 5
109.0761 15866.9 43
121.0761 39514 107
122.0839 9342.5 25
122.0964 6862.8 18
123.0918 17373.3 47
133.076 9725.1 26
134.084 6174.8 16
135.0917 16334.8 44
136.1119 2804.6 7
139.0865 1558 4
147.0919 7888.6 21
148.0995 3869 10
149.1074 2584.7 7
151.1232 7257.5 19
163.1232 22110.3 60
209.1284 26748.5 73
//
