ACCESSION: MSBNK-Eawag-EQ01137806
RECORD_TITLE: Isopropalin; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-02tc-2900000000-bc31b36ec8145ed25aec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0335 C3H5O+ 1 57.0335 0.37
  65.0386 C5H5+ 1 65.0386 0.53
  67.054 C5H7+ 1 67.0542 -3.78
  77.0386 C6H5+ 1 77.0386 0.38
  78.0338 C5H4N+ 1 78.0338 0.26
  79.0542 C6H7+ 1 79.0542 0.17
  80.0496 C5H6N+ 1 80.0495 1.86
  91.0541 C7H7+ 1 91.0542 -0.97
  92.0494 C6H6N+ 1 92.0495 -0.65
  93.0574 C6H7N+ 1 93.0573 1.52
  94.0653 C6H8N+ 1 94.0651 1.86
  103.0544 C8H7+ 1 103.0542 1.48
  104.0496 C7H6N+ 1 104.0495 1.08
  105.045 C6H5N2+ 1 105.0447 3.08
  105.0698 C8H9+ 1 105.0699 -0.89
  106.065 C7H8N+ 1 106.0651 -0.76
  116.0495 C8H6N+ 1 116.0495 -0.15
  117.0574 C8H7N+ 1 117.0573 0.86
  118.0652 C8H8N+ 1 118.0651 0.23
  119.0608 C7H7N2+ 1 119.0604 3.87
  119.0729 C8H9N+ 1 119.073 -0.25
  120.0811 C8H10N+ 1 120.0808 2.32
  130.0651 C9H8N+ 1 130.0651 -0.18
  131.0606 C8H7N2+ 1 131.0604 1.49
  132.0573 C9H8O+ 1 132.057 2.33
  132.0686 C8H8N2+ 1 132.0682 2.88
  132.0812 C9H10N+ 1 132.0808 2.98
  133.0764 C8H9N2+ 1 133.076 2.88
  133.0881 C9H11N+ 1 133.0886 -3.91
  134.0476 C7H6N2O+ 1 134.0475 0.89
  134.0961 C9H12N+ 1 134.0964 -2.39
  135.0556 C7H7N2O+ 1 135.0553 2.25
  143.0603 C9H7N2+ 1 143.0604 -0.23
  144.0682 C9H8N2+ 1 144.0682 0.09
  145.0761 C9H9N2+ 1 145.076 0.83
  146.0838 C9H10N2+ 1 146.0838 -0.32
  157.0763 C10H9N2+ 1 157.076 1.53
  159.0917 C10H11N2+ 1 159.0917 -0.09
  160.063 C9H8N2O+ 1 160.0631 -0.79
  160.0993 C10H12N2+ 1 160.0995 -1.42
  161.071 C9H9N2O+ 1 161.0709 0.26
  164.0584 C8H8N2O2+ 1 164.058 2.01
  171.0918 C11H11N2+ 1 171.0917 0.47
  172.0997 C11H12N2+ 1 172.0995 1.1
  173.1075 C11H13N2+ 1 173.1073 1.29
  175.087 C10H11N2O+ 1 175.0866 2.57
  176.0943 C10H12N2O+ 1 176.0944 -0.46
  187.1228 C12H15N2+ 1 187.123 -1.11
  188.131 C12H16N2+ 1 188.1308 1.1
  190.0615 C9H8N3O2+ 2 190.0611 2.2
  194.0562 C8H8N3O3+ 1 194.056 0.93
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  57.0335 448606.9 91
  65.0386 934233.4 191
  67.054 527996.9 108
  77.0386 1163672 238
  78.0338 636650.6 130
  79.0542 1595741.2 326
  80.0496 719468.2 147
  91.0541 4881836 999
  92.0494 994685.8 203
  93.0574 432401.5 88
  94.0653 658300.8 134
  103.0544 680084.6 139
  104.0496 1513224.5 309
  105.045 1282165.1 262
  105.0698 733942.4 150
  106.065 1966307.4 402
  116.0495 2247052 459
  117.0574 1819676.2 372
  118.0652 4225427.5 864
  119.0608 436412.2 89
  119.0729 447996.8 91
  120.0811 726267.9 148
  130.0651 1224627.8 250
  131.0606 1425158.9 291
  132.0573 543160.6 111
  132.0686 1860745.5 380
  132.0812 1124397.5 230
  133.0764 2966051.5 606
  133.0881 699793.1 143
  134.0476 789630.6 161
  134.0961 561685.9 114
  135.0556 519276.2 106
  143.0603 606283.4 124
  144.0682 1169208.4 239
  145.0761 3143920.5 643
  146.0838 673969.5 137
  157.0763 926916.4 189
  159.0917 1148684.9 235
  160.063 677112.5 138
  160.0993 2285674.5 467
  161.071 2242275 458
  164.0584 1363635.8 279
  171.0918 2142846.5 438
  172.0997 1760614.4 360
  173.1075 1353547 276
  175.087 505433.2 103
  176.0943 744226 152
  187.1228 773403 158
  188.131 2396842.8 490
  190.0615 652359.5 133
  194.0562 1133154.5 231
//