ACCESSION: MSBNK-LCSB-LU069403
RECORD_TITLE: Strychnine; LC-ESI-QFT; MS2; CE: 45; 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 694
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5749
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5746
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Strychnine
CH$NAME: (4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H22N2O2
CH$EXACT_MASS: 334.1681
CH$SMILES: O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
CH$IUPAC: InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1
CH$LINK: CAS
57-24-9
CH$LINK: CHEBI
28973
CH$LINK: KEGG
C06522
CH$LINK: PUBCHEM
CID:441071
CH$LINK: INCHIKEY
QMGVPVSNSZLJIA-FVWCLLPLSA-N
CH$LINK: CHEMSPIDER
389877
AC$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 45
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$CHROMATOGRAPHY: RETENTION_TIME 10.965 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 335.1754
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18837808.75
MS$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$SPLASH: splash10-000i-0009000000-179c9b346c1e12dc7623
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.1
81.0699 C6H9+ 1 81.0699 0.02
93.0698 C7H9+ 1 93.0699 -0.35
95.0491 C6H7O+ 1 95.0491 -0.54
108.0807 C7H10N+ 1 108.0808 -0.51
122.0599 C7H8NO+ 1 122.06 -1.44
124.0756 C7H10NO+ 1 124.0757 -0.49
144.0807 C10H10N+ 1 144.0808 -0.26
156.0807 C11H10N+ 1 156.0808 -0.71
168.0808 C12H10N+ 1 168.0808 0.1
171.0916 C11H11N2+ 1 171.0917 -0.46
184.0757 C12H10NO+ 1 184.0757 -0.12
194.0603 C13H8NO+ 1 194.06 1.58
194.0962 C14H12N+ 1 194.0964 -1.29
196.0757 C13H10NO+ 1 196.0757 0.14
198.0913 C13H12NO+ 1 198.0913 -0.36
210.0912 C14H12NO+ 1 210.0913 -0.69
212.0703 C13H10NO2+ 1 212.0706 -1.24
212.1077 C14H14NO+ 1 212.107 3.25
220.0756 C15H10NO+ 1 220.0757 -0.61
220.1115 C16H14N+ 1 220.1121 -2.45
222.0913 C15H12NO+ 1 222.0913 -0.07
234.0915 C16H12NO+ 1 234.0913 0.49
236.1068 C16H14NO+ 1 236.107 -0.95
236.1441 C17H18N+ 1 236.1434 2.96
238.0862 C15H12NO2+ 1 238.0863 -0.09
246.0912 C17H12NO+ 1 246.0913 -0.44
246.128 C18H16N+ 1 246.1277 1.01
248.1066 C17H14NO+ 1 248.107 -1.38
250.1228 C17H16NO+ 1 250.1226 0.69
262.1227 C18H16NO+ 1 262.1226 0.32
264.1019 C17H14NO2+ 1 264.1019 -0.19
266.1175 C17H16NO2+ 1 266.1176 -0.26
272.1067 C19H14NO+ 1 272.107 -1.08
274.1222 C19H16NO+ 1 274.1226 -1.59
289.1338 C19H17N2O+ 1 289.1335 0.81
290.1178 C19H16NO2+ 1 290.1176 0.69
292.1337 C19H18NO2+ 1 292.1332 1.55
306.149 C20H20NO2+ 1 306.1489 0.48
307.1439 C19H19N2O2+ 1 307.1441 -0.54
335.1752 C21H23N2O2+ 1 335.1754 -0.6
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
56.0495 22771.4 1
81.0699 18896.2 1
93.0698 19556.9 1
95.0491 25117.7 1
108.0807 40015.7 2
122.0599 28582.8 2
124.0756 27922.8 2
144.0807 58024.9 4
156.0807 26029.3 1
168.0808 15369.4 1
171.0916 13899.2 1
184.0757 517359.8 37
194.0603 15802.6 1
194.0962 26469.5 1
196.0757 50570.5 3
198.0913 55193.4 3
210.0912 29464.1 2
212.0703 19837.4 1
212.1077 15802.6 1
220.0756 76294.9 5
220.1115 17462.5 1
222.0913 208578.4 15
234.0915 70374.2 5
236.1068 15406.8 1
236.1441 17258.9 1
238.0862 15063.5 1
246.0912 22561.7 1
246.128 14401.5 1
248.1066 51932.5 3
250.1228 13991.6 1
262.1227 107067.5 7
264.1019 500696.8 36
266.1175 58156.1 4
272.1067 68976.9 4
274.1222 49383.5 3
289.1338 25212.5 1
290.1178 81416.6 5
292.1337 59455.7 4
306.149 42617.6 3
307.1439 190610.5 13
335.1752 13838606 999
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