ACCESSION: MSBNK-LCSB-LU097904
RECORD_TITLE: Physostigmine; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 979
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5565
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5563
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Physostigmine
CH$NAME: [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H21N3O2
CH$EXACT_MASS: 275.1634
CH$SMILES: CNC(=O)OC1=CC2=C(C=C1)N(C)[C@H]1N(C)CC[C@@]21C
CH$IUPAC: InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
CH$LINK: CAS
57-47-6
CH$LINK: CHEBI
27953
CH$LINK: KEGG
D00196
CH$LINK: PUBCHEM
CID:5983
CH$LINK: INCHIKEY
PIJVFDBKTWXHHD-HIFRSBDPSA-N
CH$LINK: CHEMSPIDER
5763
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.625 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 276.1707
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11759602.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-03di-0900000000-8f8342fcf86b6aad1204
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.73
58.0651 C3H8N+ 1 58.0651 0.07
105.07 C8H9+ 1 105.0699 0.77
121.0648 C8H9O+ 2 121.0648 -0.17
133.0648 C9H9O+ 2 133.0648 0.34
134.0964 C9H12N+ 1 134.0964 -0.15
144.0808 C10H10N+ 1 144.0808 -0.06
145.0648 C10H9O+ 2 145.0648 0
145.0887 C10H11N+ 1 145.0886 0.38
146.06 C9H8NO+ 1 146.06 0.04
147.0679 C9H9NO+ 1 147.0679 -0.04
148.0757 C9H10NO+ 1 148.0757 -0.12
148.1119 C10H14N+ 1 148.1121 -1
160.0758 C10H10NO+ 1 160.0757 0.62
160.1124 C11H14N+ 1 160.1121 2.09
161.0836 C10H11NO+ 1 161.0835 0.26
162.0913 C10H12NO+ 1 162.0913 -0.09
170.0962 C12H12N+ 1 170.0964 -1.55
172.0754 C11H10NO+ 1 172.0757 -1.9
173.0835 C11H11NO+ 1 173.0835 -0.11
176.107 C11H14NO+ 1 176.107 0.11
188.1071 C12H14NO+ 1 188.107 0.36
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
56.0495 4636.2 3
58.0651 5981.3 5
105.07 1813.3 1
121.0648 10474 8
133.0648 3526.4 2
134.0964 54063.8 45
144.0808 6337.1 5
145.0648 4102.5 3
145.0887 7276.7 6
146.06 17701.9 14
147.0679 359590.6 301
148.0757 3155.1 2
148.1119 4064.6 3
160.0758 18514 15
160.1124 13527.9 11
161.0836 179691 150
162.0913 1192636.9 999
170.0962 2398.8 2
172.0754 4355.2 3
173.0835 63759.3 53
176.107 251447.6 210
188.1071 206815.2 173
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