ACCESSION: MSBNK-Eawag-EQ01137805
RECORD_TITLE: Isopropalin; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-03yu-1910000000-f4b0f080cbdeb104198a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.026 C3H3N+ 1 53.026 0.34
  57.0335 C3H5O+ 1 57.0335 -0.43
  59.0491 C3H7O+ 1 59.0491 -0.69
  79.0543 C6H7+ 1 79.0542 1.23
  91.0542 C7H7+ 1 91.0542 -0.64
  92.0496 C6H6N+ 1 92.0495 1.01
  94.0651 C6H8N+ 1 94.0651 -0.65
  103.0542 C8H7+ 1 103.0542 -0.37
  104.0499 C7H6N+ 1 104.0495 4.01
  106.0654 C7H8N+ 1 106.0651 2.34
  116.0497 C8H6N+ 1 116.0495 2.15
  117.0578 C8H7N+ 1 117.0573 4.57
  117.0701 C9H9+ 1 117.0699 1.81
  118.0648 C8H8N+ 1 118.0651 -2.54
  130.0656 C9H8N+ 1 130.0651 3.81
  131.0604 C8H7N2+ 1 131.0604 -0.02
  132.0683 C8H8N2+ 1 132.0682 0.92
  133.0761 C8H9N2+ 1 133.076 0.36
  133.0887 C9H11N+ 1 133.0886 0.56
  134.0474 C7H6N2O+ 1 134.0475 -0.37
  134.0963 C9H12N+ 1 134.0964 -0.57
  135.0556 C7H7N2O+ 1 135.0553 2.36
  145.0759 C9H9N2+ 1 145.076 -1.17
  146.0839 C9H10N2+ 1 146.0838 0.62
  147.0557 C8H7N2O+ 1 147.0553 2.97
  147.0918 C9H11N2+ 1 147.0917 0.83
  160.063 C9H8N2O+ 1 160.0631 -0.89
  160.1 C10H12N2+ 1 160.0995 2.96
  161.0708 C9H9N2O+ 1 161.0709 -0.68
  164.0585 C8H8N2O2+ 1 164.058 3.04
  171.0919 C11H11N2+ 1 171.0917 1.54
  172.0997 C11H12N2+ 1 172.0995 1.19
  173.1073 C11H13N2+ 1 173.1073 0.05
  175.0869 C10H11N2O+ 1 175.0866 1.96
  176.0948 C10H12N2O+ 1 176.0944 2.14
  187.1231 C12H15N2+ 1 187.123 0.93
  188.1306 C12H16N2+ 1 188.1308 -1.33
  190.061 C9H8N3O2+ 1 190.0611 -0.61
  191.0686 C9H9N3O2+ 1 191.0689 -1.47
  194.0562 C8H8N3O3+ 1 194.056 0.85
  203.0947 C12H13NO2+ 1 203.0941 3.12
  203.1169 C12H15N2O+ 1 203.1179 -4.95
  206.0924 C10H12N3O2+ 1 206.0924 0.18
  208.0722 C9H10N3O3+ 2 208.0717 2.51
  209.0797 C9H11N3O3+ 1 209.0795 1.05
  218.0924 C11H12N3O2+ 1 218.0924 0.18
  234.1229 C12H16N3O2+ 1 234.1237 -3.36
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  53.026 795674.8 195
  57.0335 689572.2 169
  59.0491 463978.9 113
  79.0543 911361.6 223
  91.0542 2600327.5 638
  92.0496 514155.1 126
  94.0651 882063.6 216
  103.0542 603954.8 148
  104.0499 850366.9 208
  106.0654 1189777.6 292
  116.0497 1354516.4 332
  117.0578 958717.6 235
  117.0701 405441.1 99
  118.0648 4068804 999
  130.0656 1211823.1 297
  131.0604 1256215.8 308
  132.0683 1800664.4 442
  133.0761 2634880.5 646
  133.0887 1152626.5 283
  134.0474 596851.6 146
  134.0963 1706289.4 418
  135.0556 1020359.2 250
  145.0759 2345426.8 575
  146.0839 533107.8 130
  147.0557 1039823.7 255
  147.0918 890671.4 218
  160.063 1215514 298
  160.1 2228986 547
  161.0708 2779286.2 682
  164.0585 780478.9 191
  171.0919 1261733.9 309
  172.0997 2283746.5 560
  173.1073 1255977.8 308
  175.0869 1045536.6 256
  176.0948 1911068.4 469
  187.1231 641482.9 157
  188.1306 3784284.5 929
  190.061 966681.7 237
  191.0686 815147.4 200
  194.0562 2079847.5 510
  203.0947 510794.1 125
  203.1169 785530.3 192
  206.0924 1286402.5 315
  208.0722 944722.6 231
  209.0797 1087242.5 266
  218.0924 906309 222
  234.1229 609745.5 149
//