ACCESSION: MSBNK-LCSB-LU099256
RECORD_TITLE: Dantrolene; 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 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 3945
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3940
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 10612229.76465
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$SPLASH: splash10-0002-1900000000-e90a3c39335b51d5ed54
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0241 C5H3- 1 63.024 0.86
  88.0318 C7H4- 1 88.0318 -0.29
  91.0189 C6H3O- 2 91.0189 -0.12
  99.0202 C3H3N2O2- 1 99.02 2.21
  113.0398 C9H5- 1 113.0397 1.01
  116.0269 C8H4O- 2 116.0268 0.75
  122.0247 C6H4NO2- 2 122.0248 -0.09
  141.0346 C10H5O- 2 141.0346 0.14
  146.0248 C8H4NO2- 2 146.0248 0.42
  169.0296 C11H5O2- 2 169.0295 0.59
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  63.0241 6952.6 90
  88.0318 3899.4 50
  91.0189 11755.5 153
  99.0202 1843.9 24
  113.0398 6255.5 81
  116.0269 33983.3 443
  122.0247 5477.6 71
  141.0346 5815.5 75
  146.0248 76594.8 999
  169.0296 2317.5 30
//