ACCESSION: MSBNK-LCSB-LU097906
RECORD_TITLE: Physostigmine; LC-ESI-QFT; MS2; CE: 90; 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 5547
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5545
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 13578301.625
MS$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$SPLASH: splash10-0002-0900000000-d675920acdd6d19e14ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 1.14
58.0651 C3H8N+ 1 58.0651 0.01
91.0543 C7H7+ 1 91.0542 0.37
93.07 C7H9+ 1 93.0699 0.91
94.0653 C6H8N+ 1 94.0651 1.84
95.0492 C6H7O+ 2 95.0491 0.71
95.0731 C6H9N+ 1 95.073 1.45
103.0543 C8H7+ 1 103.0542 0.33
105.07 C8H9+ 1 105.0699 1.06
107.0491 C7H7O+ 2 107.0491 0.06
115.0541 C9H7+ 1 115.0542 -0.73
117.0701 C9H9+ 1 117.0699 1.63
118.065 C8H8N+ 1 118.0651 -0.78
119.073 C8H9N+ 1 119.073 0.6
119.0855 C9H11+ 1 119.0855 0.13
121.0649 C8H9O+ 2 121.0648 0.77
128.0619 C10H8+ 1 128.0621 -1.49
130.0651 C9H8N+ 1 130.0651 -0.35
131.0492 C9H7O+ 2 131.0491 0.42
133.0521 C8H7NO+ 1 133.0522 -1.02
133.0649 C9H9O+ 2 133.0648 0.68
134.0603 C8H8NO+ 1 134.06 1.63
134.0965 C9H12N+ 1 134.0964 0.65
144.081 C10H10N+ 1 144.0808 1.84
145.065 C10H9O+ 2 145.0648 1.58
145.0887 C10H11N+ 1 145.0886 0.91
146.0602 C9H8NO+ 1 146.06 0.88
147.0679 C9H9NO+ 1 147.0679 0.48
148.0759 C9H10NO+ 1 148.0757 1.11
159.1045 C11H13N+ 1 159.1043 1.41
160.0758 C10H10NO+ 1 160.0757 0.72
161.0836 C10H11NO+ 1 161.0835 0.74
162.0914 C10H12NO+ 1 162.0913 0.57
170.097 C12H12N+ 1 170.0964 3.3
172.0758 C11H10NO+ 1 172.0757 0.5
173.0836 C11H11NO+ 1 173.0835 0.6
176.1069 C11H14NO+ 1 176.107 -0.67
188.1073 C12H14NO+ 1 188.107 1.5
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
56.0495 6271.5 8
58.0651 6129.6 8
91.0543 21374.7 29
93.07 19187.2 26
94.0653 3373.6 4
95.0492 5251.8 7
95.0731 2715.9 3
103.0543 21303.7 29
105.07 7560.4 10
107.0491 8046.4 11
115.0541 4899.5 6
117.0701 6243.5 8
118.065 16603.7 22
119.073 13459.8 18
119.0855 4038.2 5
121.0649 29668 40
128.0619 3612.6 4
130.0651 6889.6 9
131.0492 7340.1 10
133.0521 4481.4 6
133.0649 3173.8 4
134.0603 3806.4 5
134.0965 35399.7 48
144.081 19114.5 26
145.065 5423.2 7
145.0887 20413.5 28
146.0602 270265 372
147.0679 724458.7 999
148.0759 2615.8 3
159.1045 2303.9 3
160.0758 153505.8 211
161.0836 199149.2 274
162.0914 126431 174
170.097 1911.6 2
172.0758 65558 90
173.0836 112335.2 154
176.1069 14352.3 19
188.1073 16013.7 22
//
