ACCESSION: MSBNK-LCSB-LU049851
RECORD_TITLE: Prodiamine; 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 498
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5607
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5606
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Prodiamine
CH$NAME: 2,4-dinitro-3-N,3-N-dipropyl-6-(trifluoromethyl)benzene-1,3-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₇F₃N₄O₄
CH$EXACT_MASS: 350.1202
CH$SMILES: CCCN(CCC)C1=C(C(N)=C(C=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
CH$IUPAC: InChI=1S/C13H17F3N4O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(14,15)16)10(17)12(11)20(23)24/h7H,3-6,17H2,1-2H3
CH$LINK: CAS 29091-21-2
CH$LINK: CHEBI 82032
CH$LINK: KEGG C18884
CH$LINK: PUBCHEM CID:34469
CH$LINK: INCHIKEY RSVPPPHXAASNOL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 31719

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 19.704 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 349.1128
MS$FOCUSED_ION: PRECURSOR_M/Z 349.1129
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 62682246.74414
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$SPLASH: splash10-0002-0009000000-cf838d15d4d5c37cd6f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  231.9979 C12H2F2O3- 4 231.9977 0.46
  248.9999 C7H2F3N3O4- 5 249.0003 -1.66
  286.1177 C13H15F3N3O- 2 286.1173 1.36
  302.1124 C13H15F3N3O2- 2 302.1122 0.84
  306.1061 C12H15F3N3O3- 1 306.1071 -3.19
  349.1128 C13H16F3N4O4- 1 349.1129 -0.37
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  231.9979 69294.7 1
  248.9999 43792.1 1
  286.1177 74861.5 2
  302.1124 36497.4 1
  306.1061 41413.6 1
  349.1128 35048508 999
//