ACCESSION: MSBNK-LCSB-LU099254
RECORD_TITLE: Dantrolene; LC-ESI-QFT; MS2; CE: 60; 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 3932
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3929
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 10622776.24414
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$SPLASH: splash10-0002-1910000000-e9c2616f9127e2ec9464
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.019 C6H3O- 1 91.0189 0.72
  99.0201 C3H3N2O2- 1 99.02 1.13
  116.0269 C8H4O- 2 116.0268 0.95
  117.0346 C8H5O- 2 117.0346 -0.01
  122.0248 C6H4NO2- 2 122.0248 0.54
  141.0345 C10H5O- 2 141.0346 -0.61
  142.0423 C10H6O- 2 142.0424 -1.13
  145.0296 C9H5O2- 2 145.0295 0.59
  146.0248 C8H4NO2- 2 146.0248 0.31
  155.0503 C11H7O- 2 155.0502 0.37
  158.0369 C10H6O2- 2 158.0373 -2.42
  169.0294 C11H5O2- 2 169.0295 -0.77
  170.0372 C11H6O2- 2 170.0373 -0.66
  172.0406 C10H6NO2- 2 172.0404 1.35
  183.033 C11H5NO2- 2 183.0326 2.12
  183.0452 C12H7O2- 2 183.0452 0.35
  184.0404 C11H6NO2- 3 184.0404 0.14
  192.0299 C9H6NO4- 2 192.0302 -1.47
  200.0354 C11H6NO3- 3 200.0353 0.62
  214.0514 C12H8NO3- 2 214.051 1.87
  215.0465 C11H7N2O3- 2 215.0462 1.53
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  91.019 31368.9 138
  99.0201 15055 66
  116.0269 2823.2 12
  117.0346 2598.5 11
  122.0248 15638 69
  141.0345 3150.3 13
  142.0423 3283.1 14
  145.0296 7831 34
  146.0248 226215.7 999
  155.0503 10881.7 48
  158.0369 2115.7 9
  169.0294 2987.2 13
  170.0372 6049 26
  172.0406 5390.9 23
  183.033 3957.9 17
  183.0452 6711.9 29
  184.0404 3592.8 15
  192.0299 2682.4 11
  200.0354 61416 271
  214.0514 3876.1 17
  215.0465 2264.4 9
//