ACCESSION: MSBNK-LCSB-LU097905
RECORD_TITLE: Physostigmine; LC-ESI-QFT; MS2; CE: 75; 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 5557
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5556
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 11289050.375
MS$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$SPLASH: splash10-01ot-0900000000-06ce9c4c253a234b2a21
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.22
58.0651 C3H8N+ 1 58.0651 -1.04
91.0542 C7H7+ 1 91.0542 -0.39
93.0699 C7H9+ 1 93.0699 0.66
94.0651 C6H8N+ 1 94.0651 0.14
95.0493 C6H7O+ 1 95.0491 1.27
95.0729 C6H9N+ 1 95.073 -0.4
103.0542 C8H7+ 1 103.0542 -0.7
105.0697 C8H9+ 1 105.0699 -1.26
107.0491 C7H7O+ 2 107.0491 -0.01
115.0542 C9H7+ 1 115.0542 0.19
117.0698 C9H9+ 1 117.0699 -0.72
118.0652 C8H8N+ 1 118.0651 0.96
119.0729 C8H9N+ 1 119.073 -0.04
119.0853 C9H11+ 1 119.0855 -1.86
121.0648 C8H9O+ 2 121.0648 0.46
128.0622 C10H8+ 1 128.0621 1.25
130.065 C9H8N+ 1 130.0651 -0.7
131.0492 C9H7O+ 2 131.0491 0.19
133.0519 C8H7NO+ 1 133.0522 -2.28
133.065 C9H9O+ 2 133.0648 1.83
134.06 C8H8NO+ 1 134.06 -0.54
134.0964 C9H12N+ 1 134.0964 0.08
144.0808 C10H10N+ 1 144.0808 0.04
145.0647 C10H9O+ 2 145.0648 -0.95
145.0885 C10H11N+ 1 145.0886 -0.36
146.0601 C9H8NO+ 1 146.06 0.25
147.0679 C9H9NO+ 1 147.0679 0.06
148.0756 C9H10NO+ 1 148.0757 -0.64
148.1119 C10H14N+ 1 148.1121 -1
159.1043 C11H13N+ 1 159.1043 0.55
160.0758 C10H10NO+ 1 160.0757 0.53
160.1119 C11H14N+ 1 160.1121 -0.96
161.0836 C10H11NO+ 1 161.0835 0.45
162.0913 C10H12NO+ 1 162.0913 0
172.0757 C11H10NO+ 1 172.0757 -0.12
173.0836 C11H11NO+ 1 173.0835 0.42
176.1071 C11H14NO+ 1 176.107 0.45
188.1071 C12H14NO+ 1 188.107 0.44
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
56.0495 7560.6 10
58.0651 8251.6 11
91.0542 8599.7 11
93.0699 9899.6 13
94.0651 2044.6 2
95.0493 2047.7 2
95.0729 3003.7 4
103.0542 7725.9 10
105.0697 5193.5 6
107.0491 3434.7 4
115.0542 2357.4 3
117.0698 6288 8
118.0652 3370.1 4
119.0729 2927.6 3
119.0853 2470.6 3
121.0648 29530.9 39
128.0622 2400.8 3
130.065 2328.1 3
131.0492 6218.5 8
133.0519 3616.6 4
133.065 3135.3 4
134.06 5841.2 7
134.0964 63647.3 85
144.0808 17245.5 23
145.0647 6229.5 8
145.0885 15503.7 20
146.0601 93182.2 124
147.0679 745863.8 999
148.0756 3416.7 4
148.1119 2192.9 2
159.1043 2363.3 3
160.0758 71517 95
160.1119 11832.8 15
161.0836 256365.1 343
162.0913 505866.9 677
172.0757 25535.8 34
173.0836 137809.8 184
176.1071 84573.5 113
188.1071 88968.1 119
//
