ACCESSION: MSBNK-LCSB-LU099253
RECORD_TITLE: Dantrolene; 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 992
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3942
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3939
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Dantrolene
CH$NAME: 1-({[5-(4-Nitrophenyl)furan-2-yl]methylidene}amino)imidazolidine-2,4-dione
CH$NAME: 1-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H10N4O5
CH$EXACT_MASS: 314.0651
CH$SMILES: [O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
CH$IUPAC: InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)
CH$LINK: CAS
7261-97-4
CH$LINK: CHEBI
4317
CH$LINK: PUBCHEM
CID:2952
CH$LINK: INCHIKEY
OZOMQRBLCMDCEG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2847
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.460 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 165.0556
MS$FOCUSED_ION: PRECURSOR_M/Z 313.0578
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10532307.7627
MS$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$SPLASH: splash10-0udi-1590000000-6c57b549eb67c0104d33
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0189 C6H3O- 2 91.0189 -0.2
99.02 C3H3N2O2- 1 99.02 0.36
117.0345 C8H5O- 2 117.0346 -0.73
122.0247 C6H4NO2- 2 122.0248 -0.4
142.0424 C10H6O- 2 142.0424 -0.37
145.0294 C9H5O2- 2 145.0295 -0.99
146.0247 C8H4NO2- 2 146.0248 -0.11
155.0503 C11H7O- 2 155.0502 0.28
156.0582 C11H8O- 2 156.0581 0.58
158.0369 C10H6O2- 2 158.0373 -2.42
169.0293 C11H5O2- 2 169.0295 -0.95
170.0374 C11H6O2- 2 170.0373 0.15
172.0404 C10H6NO2- 2 172.0404 0.02
183.0326 C11H5NO2- 3 183.0326 0.12
183.045 C12H7O2- 2 183.0452 -0.73
184.0403 C11H6NO2- 3 184.0404 -0.44
188.0349 C10H6NO3- 2 188.0353 -2.34
192.03 C9H6NO4- 2 192.0302 -1.31
200.0353 C11H6NO3- 3 200.0353 -0.06
202.0513 C11H8NO3- 3 202.051 1.7
214.051 C12H8NO3- 2 214.051 0.16
215.0463 C11H7N2O3- 2 215.0462 0.61
228.0411 C11H6N3O3- 3 228.0415 -1.8
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
91.0189 27620.5 62
99.02 32441.9 73
117.0345 4784.3 10
122.0247 8095.5 18
142.0424 6460.4 14
145.0294 14907.1 33
146.0247 180308.9 410
155.0503 21741.3 49
156.0582 3638.9 8
158.0369 3563.8 8
169.0293 2421.8 5
170.0374 12550.2 28
172.0404 17796.7 40
183.0326 3968.7 9
183.045 13500.2 30
184.0403 7157.8 16
188.0349 4868.7 11
192.03 3559.5 8
200.0353 439037.1 999
202.0513 2886.4 6
214.051 36067.1 82
215.0463 6515.4 14
228.0411 11215.7 25
//
