ACCESSION: MSBNK-LCSB-LU134401
RECORD_TITLE: Isopropalin; 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 1344
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10647
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10642
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Isopropalin
CH$NAME: 2,6-dinitro-4-propan-2-yl-N,N-dipropylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₃N₃O₄
CH$EXACT_MASS: 309.1689
CH$SMILES: CCCN(CCC)C1=C(C=C(C=C1[N+]([O-])=O)C(C)C)[N+]([O-])=O
CH$IUPAC: InChI=1S/C15H23N3O4/c1-5-7-16(8-6-2)15-13(17(19)20)9-12(11(3)4)10-14(15)18(21)22/h9-11H,5-8H2,1-4H3
CH$LINK: CAS 33820-53-0
CH$LINK: CHEBI 82189
CH$LINK: KEGG C19063
CH$LINK: PUBCHEM CID:36606
CH$LINK: INCHIKEY NEKOXWSIMFDGMA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 33636

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 20.366 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 310.1761
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1664612.46875
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$SPLASH: splash10-08fr-0190000000-c5db5fcf60bbb2737fd0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.57
  194.0926 C9H12N3O2+ 2 194.0924 1.11
  206.0924 C10H12N3O2+ 2 206.0924 -0.01
  208.0721 C9H10N3O3+ 2 208.0717 2.14
  210.0874 C9H12N3O3+ 2 210.0873 0.28
  218.093 C11H12N3O2+ 2 218.0924 2.82
  219.1131 C12H15N2O2+ 1 219.1128 1.15
  222.0875 C10H12N3O3+ 2 222.0873 0.99
  226.0822 C9H12N3O4+ 1 226.0822 0.04
  234.1236 C12H16N3O2+ 2 234.1237 -0.29
  264.1344 C13H18N3O3+ 2 264.1343 0.45
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  58.0651 3461.8 100
  194.0926 16500 478
  206.0924 34439.1 999
  208.0721 3347.8 97
  210.0874 19916.4 577
  218.093 3221.1 93
  219.1131 4921.2 142
  222.0875 18245.6 529
  226.0822 22274.2 646
  234.1236 10628.5 308
  264.1344 26573.6 770
//