ACCESSION: MSBNK-LCSB-LU016951
RECORD_TITLE: Dinitramine; LC-ESI-QFT; MS2; CE: 15; 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 169
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4723
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4720
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Dinitramine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₃F₃N₄O₄
CH$EXACT_MASS: 322.0889
CH$SMILES: CCN(CC)C1=C(C=C(C(N)=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
CH$IUPAC: InChI=1S/C11H13F3N4O4/c1-3-16(4-2)9-7(17(19)20)5-6(11(12,13)14)8(15)10(9)18(21)22/h5H,3-4,15H2,1-2H3
CH$LINK: CAS 29091-05-2
CH$LINK: CHEBI 81959
CH$LINK: KEGG C18785
CH$LINK: PUBCHEM CID:34468
CH$LINK: INCHIKEY OFDYMSKSGFSLLM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 31718

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 18.942 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 321.0815
MS$FOCUSED_ION: PRECURSOR_M/Z 321.0816
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23633980.57129
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$SPLASH: splash10-00di-0009000000-d204d892cd7f1e28b720
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  231.9972 C7HF3N3O3- 3 231.9975 -1.66
  249.0009 C7H2F3N3O4- 3 249.0003 2.63
  258.0853 C11H11F3N3O- 2 258.086 -2.65
  274.0802 C11H11F3N3O2- 2 274.0809 -2.32
  278.0759 C10H11F3N3O3- 1 278.0758 0.19
  321.0814 C11H12F3N4O4- 1 321.0816 -0.77
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  231.9972 36332.1 2
  249.0009 28511.8 1
  258.0853 54965.7 3
  274.0802 25500.6 1
  278.0759 21281.4 1
  321.0814 15956716 999
//