ACCESSION: MSBNK-NaToxAq-NA003092
RECORD_TITLE: Pilocarpine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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$SPLASH: splash10-0002-9420000000-02d3150e2ea17660e879
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0495 C4H6N+ 1 68.0495 -0.12
80.0495 C5H6N+ 1 80.0495 0.22
81.0699 C6H9+ 1 81.0699 0.05
83.0605 C4H7N2+ 1 83.0604 2.05
94.0652 C6H8N+ 1 94.0651 0.82
95.0604 C5H7N2+ 1 95.0604 0.19
95.073 C6H9N+ 1 95.073 0.56
96.0682 C5H8N2+ 1 96.0682 0.1
97.076 C5H9N2+ 1 97.076 -0.52
105.0698 C8H9+ 1 105.0699 -0.66
107.0728 C7H9N+ 1 107.073 -1.82
109.076 C6H9N2+ 1 109.076 -0.21
121.076 C7H9N2+ 1 121.076 -0.34
122.0839 C7H10N2+ 1 122.0838 0.36
122.0964 C8H12N+ 1 122.0964 -0.16
123.0917 C7H11N2+ 1 123.0917 -0.07
133.076 C8H9N2+ 1 133.076 0
134.0839 C8H10N2+ 1 134.0838 0.68
135.0918 C8H11N2+ 1 135.0917 0.68
136.1121 C9H14N+ 1 136.1121 -0.02
139.0864 C7H11N2O+ 1 139.0866 -1.27
147.0913 C9H11N2+ 1 147.0917 -2.47
148.0996 C9H12N2+ 1 148.0995 0.42
149.1075 C9H13N2+ 1 149.1073 1.13
151.1229 C9H15N2+ 1 151.123 -0.42
161.1073 C10H13N2+ 1 161.1073 -0.46
163.123 C10H15N2+ 1 163.123 0.39
181.1336 C10H17N2O+ 1 181.1335 0.43
182.1172 C10H16NO2+ 1 182.1176 -2.13
191.1184 C11H15N2O+ 1 191.1179 2.84
209.1284 C11H17N2O2+ 1 209.1285 -0.31
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
68.0495 1679.9 8
80.0495 1565.4 7
81.0699 1572.3 7
83.0605 2457.2 12
94.0652 6953.2 34
95.0604 119926.2 598
95.073 6260.4 31
96.0682 200070.5 999
97.076 5908.9 29
105.0698 1448.2 7
107.0728 2437.8 12
109.076 12249.5 61
121.076 28860.3 144
122.0839 8666.8 43
122.0964 8004.2 39
123.0917 7849.2 39
133.076 3947.6 19
134.0839 5002.5 24
135.0918 12883.2 64
136.1121 2889.8 14
139.0864 2010.6 10
147.0913 3546.6 17
148.0996 3998.5 19
149.1075 1650.1 8
151.1229 8614.9 43
161.1073 1349.4 6
163.123 41355.1 206
181.1336 1597.7 7
182.1172 1700.9 8
191.1184 1999.1 9
209.1284 104522.6 521
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