ACCESSION: MSBNK-NaToxAq-NA003089
RECORD_TITLE: Pilocarpine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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$SPLASH: splash10-0a4i-4490000000-cdf0b216b4281a6b280c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.07 C6H9+ 1 81.0699 1.93
83.0604 C4H7N2+ 1 83.0604 0.49
94.0652 C6H8N+ 1 94.0651 0.49
95.0604 C5H7N2+ 1 95.0604 0.67
95.073 C6H9N+ 1 95.073 0.56
96.0682 C5H8N2+ 1 96.0682 0.5
97.076 C5H9N2+ 1 97.076 -0.37
97.1007 C7H13+ 1 97.1012 -4.51
107.0604 C6H7N2+ 1 107.0604 0.13
107.0731 C7H9N+ 1 107.073 1.67
109.0761 C6H9N2+ 1 109.076 0.7
121.0761 C7H9N2+ 1 121.076 0.36
122.0839 C7H10N2+ 1 122.0838 0.3
122.0965 C8H12N+ 1 122.0964 0.71
123.0917 C7H11N2+ 1 123.0917 0.12
132.0809 C9H10N+ 1 132.0808 0.79
133.076 C8H9N2+ 1 133.076 -0.46
134.084 C8H10N2+ 1 134.0838 0.91
135.0917 C8H11N2+ 1 135.0917 0.34
136.1121 C9H14N+ 1 136.1121 0.2
138.1279 C9H16N+ 1 138.1277 1.19
139.0866 C7H11N2O+ 1 139.0866 -0.28
147.0919 C9H11N2+ 1 147.0917 1.47
148.0995 C9H12N2+ 1 148.0995 0.01
149.1076 C9H13N2+ 1 149.1073 1.64
151.1231 C9H15N2+ 1 151.123 0.59
161.1076 C10H13N2+ 1 161.1073 2
162.0791 C9H10N2O+ 1 162.0788 1.76
163.1231 C10H15N2+ 1 163.123 0.85
165.1386 C10H17N2+ 1 165.1386 -0.17
181.0969 C9H13N2O2+ 1 181.0972 -1.38
181.1337 C10H17N2O+ 1 181.1335 0.93
182.1177 C10H16NO2+ 1 182.1176 0.71
191.1179 C11H15N2O+ 1 191.1179 -0.11
209.1285 C11H17N2O2+ 1 209.1285 0.13
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
81.07 1714.4 2
83.0604 2474.5 3
94.0652 9413.7 12
95.0604 176780 229
95.073 10379.1 13
96.0682 178708.9 232
97.076 10332.6 13
97.1007 1183.1 1
107.0604 1111.7 1
107.0731 2038.1 2
109.0761 18005.8 23
121.0761 54142.5 70
122.0839 17257.6 22
122.0965 18960.9 24
123.0917 5375 6
132.0809 2382.7 3
133.076 5587.9 7
134.084 8436.7 10
135.0917 16765.8 21
136.1121 9371.9 12
138.1279 1326.8 1
139.0866 2243.2 2
147.0919 4393.7 5
148.0995 6985.6 9
149.1076 2369.1 3
151.1231 16140.5 20
161.1076 3976.9 5
162.0791 2248.7 2
163.1231 164553.3 213
165.1386 3649.2 4
181.0969 1569 2
181.1337 10046.4 13
182.1177 5384.3 6
191.1179 12496.3 16
209.1285 768997.4 999
//
