ACCESSION: MSBNK-NaToxAq-NA003458
RECORD_TITLE: Pilocarpine; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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$SPLASH: splash10-0002-9100000000-03cb0bc8b5883efd02d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0495 C4H6N+ 1 68.0495 -0.31
80.0495 C5H6N+ 1 80.0495 0.22
81.0447 C4H5N2+ 1 81.0447 -0.27
81.0573 C5H7N+ 1 81.0573 0.07
83.0604 C4H7N2+ 1 83.0604 -0.01
94.0651 C6H8N+ 1 94.0651 -0.22
95.0604 C5H7N2+ 1 95.0604 0.37
96.0682 C5H8N2+ 1 96.0682 0.37
97.0761 C5H9N2+ 1 97.076 0.77
109.0762 C6H9N2+ 1 109.076 1.95
121.0761 C7H9N2+ 1 121.076 0.46
122.084 C7H10N2+ 1 122.0838 1.22
122.0966 C8H12N+ 1 122.0964 1.63
123.0917 C7H11N2+ 1 123.0917 -0.09
133.0759 C8H9N2+ 1 133.076 -1.02
135.0917 C8H11N2+ 1 135.0917 0.13
147.0917 C9H11N2+ 1 147.0917 0.36
151.1227 C9H15N2+ 1 151.123 -1.7
163.1226 C10H15N2+ 1 163.123 -2.13
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
68.0495 7186.6 55
80.0495 2403.2 18
81.0447 6126.6 47
81.0573 1608.9 12
83.0604 3748.5 29
94.0651 3810.3 29
95.0604 101264.4 783
96.0682 129073.5 999
97.0761 1259 9
109.0762 4069.8 31
121.0761 10898.1 84
122.084 1781.7 13
122.0966 1179.2 9
123.0917 6621.5 51
133.0759 3353.7 25
135.0917 5212.4 40
147.0917 2176.1 16
151.1227 1052.2 8
163.1226 2294.2 17
//
