ACCESSION: MSBNK-Eawag-EQ01137808
RECORD_TITLE: Isopropalin; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-014l-9500000000-9692f781e818742edba7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.19
  52.0183 C3H2N+ 1 52.0182 1.57
  53.0387 C4H5+ 1 53.0386 1.8
  63.0229 C5H3+ 1 63.0229 -0.46
  65.0385 C5H5+ 1 65.0386 -0.52
  66.0463 C5H6+ 1 66.0464 -1.25
  77.0385 C6H5+ 1 77.0386 -0.41
  78.0339 C5H4N+ 1 78.0338 0.94
  78.0464 C6H6+ 1 78.0464 0.51
  79.0542 C6H7+ 1 79.0542 -0.03
  80.0495 C5H6N+ 1 80.0495 0.43
  89.0384 C7H5+ 1 89.0386 -1.57
  90.0339 C6H4N+ 1 90.0338 0.96
  90.0465 C7H6+ 1 90.0464 0.93
  91.0542 C7H7+ 1 91.0542 -0.05
  92.0495 C6H6N+ 1 92.0495 0.1
  95.0495 C6H7O+ 1 95.0491 3.62
  103.0543 C8H7+ 1 103.0542 0.3
  104.0496 C7H6N+ 1 104.0495 0.86
  105.0449 C6H5N2+ 1 105.0447 1.2
  105.0697 C8H9+ 1 105.0699 -1.76
  106.0649 C7H8N+ 1 106.0651 -2.41
  116.0497 C8H6N+ 1 116.0495 1.82
  117.0569 C8H7N+ 1 117.0573 -3.25
  118.0651 C8H8N+ 1 118.0651 -0.02
  130.0654 C9H8N+ 1 130.0651 2.16
  131.0604 C8H7N2+ 1 131.0604 0.33
  143.0607 C9H7N2+ 1 143.0604 2.12
  145.0766 C9H9N2+ 1 145.076 4.2
  157.0762 C10H9N2+ 1 157.076 1.05
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  51.0229 1172893.1 203
  52.0183 463159.1 80
  53.0387 1079087.5 187
  63.0229 996338.1 172
  65.0385 3697833.5 641
  66.0463 414389 71
  77.0385 2978396 516
  78.0339 591540.3 102
  78.0464 1230021.4 213
  79.0542 1366479.2 237
  80.0495 796839.1 138
  89.0384 2994872.5 519
  90.0339 469527.4 81
  90.0465 1107282.9 192
  91.0542 5759422 999
  92.0495 792919.4 137
  95.0495 613546.5 106
  103.0543 1345804.1 233
  104.0496 1397463.5 242
  105.0449 1382004.8 239
  105.0697 541823.4 93
  106.0649 810071.1 140
  116.0497 2076141.9 360
  117.0569 2793333.8 484
  118.0651 2255445 391
  130.0654 734877.8 127
  131.0604 1435346.5 248
  143.0607 789908.6 137
  145.0766 477977.9 82
  157.0762 581519.6 100
//