ACCESSION: MSBNK-Eawag-EQ01137801
RECORD_TITLE: Isopropalin; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11378

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$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-337
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.043 min

MS$FOCUSED_ION: BASE_PEAK 310.1757
MS$FOCUSED_ION: PRECURSOR_M/Z 310.1761
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-03di-0009000000-1a0b08b835cc3ba72c0d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  210.0868 C9H12N3O3+ 1 210.0873 -2.58
  226.0816 C9H12N3O4+ 1 226.0822 -2.86
  250.1196 C12H16N3O3+ 2 250.1186 3.91
  268.1285 C12H18N3O4+ 1 268.1292 -2.6
  292.1658 C15H22N3O3+ 1 292.1656 0.74
  310.176 C15H24N3O4+ 1 310.1761 -0.4
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  210.0868 603792.9 4
  226.0816 430765.6 2
  250.1196 829883.5 5
  268.1285 2973900.8 20
  292.1658 527093.5 3
  310.176 147347520 999
//