ACCESSION: MSBNK-Eawag-EQ01137807
RECORD_TITLE: Isopropalin; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-014i-6900000000-56cd9ecd217210f20770
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.45
  52.0181 C3H2N+ 1 52.0182 -1.87
  53.0386 C4H5+ 1 53.0386 0.93
  65.0386 C5H5+ 1 65.0386 0.06
  77.0384 C6H5+ 1 77.0386 -2.19
  78.034 C5H4N+ 1 78.0338 2.51
  78.0464 C6H6+ 1 78.0464 -0.07
  79.054 C6H7+ 1 79.0542 -2.44
  80.0495 C5H6N+ 1 80.0495 -0.24
  89.0386 C7H5+ 1 89.0386 0.4
  90.0462 C7H6+ 1 90.0464 -2.2
  91.0542 C7H7+ 1 91.0542 -0.47
  92.0496 C6H6N+ 1 92.0495 1.51
  93.0573 C6H7N+ 1 93.0573 -0.28
  94.0654 C6H8N+ 1 94.0651 3.24
  95.0494 C6H7O+ 1 95.0491 2.66
  103.0541 C8H7+ 1 103.0542 -0.81
  104.0495 C7H6N+ 1 104.0495 0.42
  105.0447 C6H5N2+ 1 105.0447 -0.4
  105.0699 C8H9+ 1 105.0699 0.05
  106.0652 C7H8N+ 1 106.0651 0.4
  116.0496 C8H6N+ 1 116.0495 1.23
  117.0574 C8H7N+ 1 117.0573 1.06
  117.07 C9H9+ 1 117.0699 0.71
  118.0652 C8H8N+ 1 118.0651 0.88
  119.0606 C7H7N2+ 1 119.0604 2.01
  130.065 C9H8N+ 1 130.0651 -0.65
  131.0607 C8H7N2+ 1 131.0604 2.19
  132.0679 C8H8N2+ 1 132.0682 -2.43
  143.0605 C9H7N2+ 1 143.0604 0.84
  144.0683 C9H8N2+ 1 144.0682 0.83
  145.0758 C9H9N2+ 1 145.076 -1.69
  157.0764 C10H9N2+ 1 157.076 2.7
  159.0918 C10H11N2+ 1 159.0917 0.48
  171.0915 C11H11N2+ 1 171.0917 -0.96
  173.1071 C11H13N2+ 1 173.1073 -1.45
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  51.023 568314.9 99
  52.0181 554703.4 96
  53.0386 947441.8 165
  65.0386 2035841.8 355
  77.0384 1963977 343
  78.034 658647.5 115
  78.0464 906777.4 158
  79.054 2228848.8 389
  80.0495 646234.9 112
  89.0386 1675972 292
  90.0462 557628.6 97
  91.0542 5716707 999
  92.0496 736032.6 128
  93.0573 786681.2 137
  94.0654 529020.7 92
  95.0494 561124.7 98
  103.0541 1364292.9 238
  104.0495 1574388.5 275
  105.0447 1218419.8 212
  105.0699 568841.8 99
  106.0652 1319498.2 230
  116.0496 2451702.2 428
  117.0574 2737163.8 478
  117.07 1122782.8 196
  118.0652 5278652.5 922
  119.0606 621938.4 108
  130.065 1038339.9 181
  131.0607 1306237.4 228
  132.0679 1226613.6 214
  143.0605 771220.5 134
  144.0683 1073614 187
  145.0758 2333976.5 407
  157.0764 663865.5 116
  159.0918 609710.1 106
  171.0915 1616718.6 282
  173.1071 415245.6 72
//