ACCESSION: MSBNK-LCSB-LU099255
RECORD_TITLE: Dantrolene; 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 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 3956
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3954
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 9740540.842773
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$SPLASH: splash10-0002-1900000000-bfa08bf4fe11a1397edc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0241 C5H3- 1 63.024 1.77
  88.0319 C7H4- 1 88.0318 0.31
  91.0189 C6H3O- 2 91.0189 0.05
  99.0201 C3H3N2O2- 1 99.02 1.29
  113.0398 C9H5- 1 113.0397 0.87
  116.0269 C8H4O- 2 116.0268 0.88
  122.0247 C6H4NO2- 2 122.0248 -0.46
  141.0348 C10H5O- 2 141.0346 1.33
  145.0293 C9H5O2- 2 145.0295 -1.2
  146.0248 C8H4NO2- 2 146.0248 0.1
  155.0508 C11H7O- 2 155.0502 3.33
  169.0294 C11H5O2- 2 169.0295 -0.5
  200.0355 C11H6NO3- 3 200.0353 1.08
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  63.0241 2902.7 19
  88.0319 1941.9 13
  91.0189 18243.1 123
  99.0201 4274.9 28
  113.0398 5992 40
  116.0269 17230.5 116
  122.0247 8590.5 58
  141.0348 4547.7 30
  145.0293 1865.9 12
  146.0248 147561.7 999
  155.0508 2847.9 19
  169.0294 2830.9 19
  200.0355 4454.8 30
//