ACCESSION: MSBNK-Eawag-EQ01137809
RECORD_TITLE: Isopropalin; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0gbl-9200000000-d1843caf035979eeb7ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.41
  52.0184 C3H2N+ 1 52.0182 3.48
  53.0387 C4H5+ 1 53.0386 1.44
  63.0229 C5H3+ 1 63.0229 -0.65
  65.0385 C5H5+ 1 65.0386 -0.76
  77.0385 C6H5+ 1 77.0386 -1.1
  78.0339 C5H4N+ 1 78.0338 0.45
  78.0464 C6H6+ 1 78.0464 0.61
  79.0542 C6H7+ 1 79.0542 -0.41
  89.0385 C7H5+ 1 89.0386 -0.63
  90.0339 C6H4N+ 1 90.0338 0.37
  90.0465 C7H6+ 1 90.0464 0.76
  91.0541 C7H7+ 1 91.0542 -1.06
  95.0491 C6H7O+ 1 95.0491 -0.87
  103.0543 C8H7+ 1 103.0542 0.52
  104.0497 C7H6N+ 1 104.0495 2.4
  105.0446 C6H5N2+ 1 105.0447 -0.76
  116.0498 C8H6N+ 1 116.0495 2.68
  117.0574 C8H7N+ 1 117.0573 0.92
  118.0649 C8H8N+ 1 118.0651 -1.96
  130.0652 C9H8N+ 1 130.0651 0.52
  131.0604 C8H7N2+ 1 131.0604 -0.02
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  51.0229 2777679.5 538
  52.0184 731796.8 141
  53.0387 1174533.8 227
  63.0229 2336220 452
  65.0385 5156738 999
  77.0385 3405921.8 659
  78.0339 763055.9 147
  78.0464 883581.8 171
  79.0542 812736.2 157
  89.0385 4599778.5 891
  90.0339 411948.8 79
  90.0465 1164026.2 225
  91.0541 4028186.5 780
  95.0491 766854.4 148
  103.0543 923467.9 178
  104.0497 974349.9 188
  105.0446 1820077.2 352
  116.0498 1135748 220
  117.0574 1760558.9 341
  118.0649 655345.8 126
  130.0652 610324.6 118
  131.0604 778346.4 150
//