ACCESSION: MSBNK-NaToxAq-NA003454
RECORD_TITLE: Pilocarpine; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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$SPLASH: splash10-0002-9300000000-87723e55740307dc3373
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 0.67
68.0495 C4H6N+ 1 68.0495 0.25
80.0496 C5H6N+ 1 80.0495 1.08
81.0448 C4H5N2+ 1 81.0447 1.05
81.0573 C5H7N+ 1 81.0573 -0.11
81.0699 C6H9+ 1 81.0699 0.32
83.0605 C4H7N2+ 1 83.0604 0.91
94.0652 C6H8N+ 1 94.0651 0.68
95.0605 C5H7N2+ 1 95.0604 0.86
96.0683 C5H8N2+ 1 96.0682 0.53
97.076 C5H9N2+ 1 97.076 -0.25
105.07 C8H9+ 1 105.0699 0.92
107.0605 C6H7N2+ 1 107.0604 1.54
107.073 C7H9N+ 1 107.073 0.52
108.0807 C7H10N+ 1 108.0808 -0.46
109.0761 C6H9N2+ 1 109.076 0.62
121.0761 C7H9N2+ 1 121.076 0.46
122.0839 C7H10N2+ 1 122.0838 0.47
122.0965 C8H12N+ 1 122.0964 0.76
123.0918 C7H11N2+ 1 123.0917 0.72
133.0762 C8H9N2+ 1 133.076 1.05
134.0839 C8H10N2+ 1 134.0838 0.47
135.0918 C8H11N2+ 1 135.0917 0.7
136.1124 C9H14N+ 1 136.1121 2.35
139.0866 C7H11N2O+ 1 139.0866 -0.15
147.0918 C9H11N2+ 1 147.0917 1.19
148.0997 C9H12N2+ 1 148.0995 1.17
149.1077 C9H13N2+ 1 149.1073 2.79
151.1232 C9H15N2+ 1 151.123 1.32
163.1231 C10H15N2+ 1 163.123 1.05
209.1285 C11H17N2O2+ 1 209.1285 0.02
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
67.0543 1170.7 2
68.0495 5503.2 13
80.0496 3541.7 8
81.0448 4357.3 10
81.0573 2747.7 6
81.0699 2710.4 6
83.0605 6996.4 17
94.0652 13642.5 33
95.0605 238877.6 583
96.0683 409228.2 999
97.076 7464.2 18
105.07 2990.6 7
107.0605 2297.8 5
107.073 4361.2 10
108.0807 1744.9 4
109.0761 21961 53
121.0761 51660.3 126
122.0839 12924.8 31
122.0965 11233.5 27
123.0918 18157.1 44
133.0762 10941.1 26
134.0839 8018 19
135.0918 20836.9 50
136.1124 4233.3 10
139.0866 3839.2 9
147.0918 8307.8 20
148.0997 4730.2 11
149.1077 3882.8 9
151.1232 11403.6 27
163.1231 37294.2 91
209.1285 60779.4 148
//
