ACCESSION: MSBNK-NaToxAq-NA003091
RECORD_TITLE: Pilocarpine; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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$SPLASH: splash10-052b-9550000000-6b0224276ee7758cebde
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0493 C4H6N+ 1 68.0495 -2.02
80.0493 C5H6N+ 1 80.0495 -2.36
81.0697 C6H9+ 1 81.0699 -2.02
83.0604 C4H7N2+ 1 83.0604 0.49
94.0652 C6H8N+ 1 94.0651 0.33
95.0604 C5H7N2+ 1 95.0604 0.27
95.073 C6H9N+ 1 95.073 0.24
96.0682 C5H8N2+ 1 96.0682 0.02
97.076 C5H9N2+ 1 97.076 -0.21
97.101 C7H13+ 1 97.1012 -1.45
107.0731 C7H9N+ 1 107.073 0.96
108.081 C7H10N+ 1 108.0808 1.94
109.076 C6H9N2+ 1 109.076 0.21
121.076 C7H9N2+ 1 121.076 0.1
122.0839 C7H10N2+ 1 122.0838 0.24
122.0964 C8H12N+ 1 122.0964 -0.04
123.0917 C7H11N2+ 1 123.0917 0.24
132.081 C9H10N+ 1 132.0808 2.06
133.076 C8H9N2+ 1 133.076 -0.46
134.0838 C8H10N2+ 1 134.0838 0
135.0917 C8H11N2+ 1 135.0917 0.23
136.1122 C9H14N+ 1 136.1121 0.88
138.1272 C9H16N+ 1 138.1277 -3.67
139.0868 C7H11N2O+ 1 139.0866 1.26
147.0917 C9H11N2+ 1 147.0917 0.43
148.0998 C9H12N2+ 1 148.0995 1.96
149.1072 C9H13N2+ 1 149.1073 -0.82
151.123 C9H15N2+ 1 151.123 -0.12
161.1074 C10H13N2+ 1 161.1073 0.49
162.0793 C9H10N2O+ 1 162.0788 3.46
163.123 C10H15N2+ 1 163.123 0.29
165.1387 C10H17N2+ 1 165.1386 0.66
181.0973 C9H13N2O2+ 1 181.0972 0.73
181.1336 C10H17N2O+ 1 181.1335 0.17
182.1174 C10H16NO2+ 1 182.1176 -1.05
191.1179 C11H15N2O+ 1 191.1179 0.21
209.1284 C11H17N2O2+ 1 209.1285 -0.31
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
68.0493 1014.2 4
80.0493 2035.1 8
81.0697 1173.5 4
83.0604 3754.2 15
94.0652 10768 44
95.0604 166027.7 693
95.073 9500.1 39
96.0682 220125.6 919
97.076 7056.1 29
97.101 1299.4 5
107.0731 2549.7 10
108.081 1421.6 5
109.076 16559 69
121.076 41107.8 171
122.0839 15228.8 63
122.0964 13314.4 55
123.0917 8874.5 37
132.081 1657.1 6
133.076 6144.3 25
134.0838 6387.1 26
135.0917 15880.5 66
136.1122 5360.6 22
138.1272 1350.9 5
139.0868 3762.8 15
147.0917 5302.8 22
148.0998 6035.1 25
149.1072 2857.5 11
151.123 10369.9 43
161.1074 2255.2 9
162.0793 1359.6 5
163.123 84630.5 353
165.1387 2991.8 12
181.0973 1185.2 4
181.1336 3881.9 16
182.1174 1433.1 5
191.1179 5647.5 23
209.1284 239112.9 999
//
