ACCESSION: MSBNK-LCSB-LU099252
RECORD_TITLE: Dantrolene; LC-ESI-QFT; MS2; CE: 30; 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_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3694
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3692
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 15.481 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 313.0579
MS$FOCUSED_ION: PRECURSOR_M/Z 313.0578
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8014971.779053
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$SPLASH: splash10-0udi-0090000000-d40fd639cd2a856c2836
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0189 C6H3O- 2 91.0189 -0.26
  99.0201 C3H3N2O2- 1 99.02 0.67
  122.0245 C6H4NO2- 2 122.0248 -2.34
  145.0297 C9H5O2- 2 145.0295 1.12
  146.0248 C8H4NO2- 2 146.0248 0.42
  155.0503 C11H7O- 2 155.0502 0.68
  156.0575 C11H8O- 2 156.0581 -3.61
  170.0372 C11H6O2- 2 170.0373 -0.48
  172.0406 C10H6NO2- 2 172.0404 1.44
  183.0451 C12H7O2- 2 183.0452 -0.55
  184.0404 C11H6NO2- 3 184.0404 -0.18
  188.0351 C10H6NO3- 2 188.0353 -1.19
  200.0354 C11H6NO3- 3 200.0353 0.18
  202.0505 C11H8NO3- 2 202.051 -2.07
  214.051 C12H8NO3- 2 214.051 0.16
  215.0462 C11H7N2O3- 2 215.0462 -0.03
  228.0415 C11H6N3O3- 3 228.0415 0.36
  243.0407 C12H7N2O4- 1 243.0411 -1.72
  270.0521 C13H8N3O4- 1 270.052 0.26
  313.0579 C14H9N4O5- 1 313.0578 0.21
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  91.0189 3312.1 4
  99.0201 66970.2 90
  122.0245 3092 4
  145.0297 3506.4 4
  146.0248 27337.5 36
  155.0503 8731.1 11
  156.0575 2620.5 3
  170.0372 6622.3 8
  172.0406 11564.8 15
  183.0451 8347.9 11
  184.0404 5621.2 7
  188.0351 3846 5
  200.0354 739438.5 999
  202.0505 12421 16
  214.051 217267.9 293
  215.0462 18688.5 25
  228.0415 345303.5 466
  243.0407 5255.7 7
  270.0521 78427.8 105
  313.0579 73219.5 98
//