ACCESSION: MSBNK-Eawag-EQ01137802
RECORD_TITLE: Isopropalin; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-03di-0193000000-8ccacb96e55857c65577
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0335 C3H5O+ 1 57.0335 -0.23
  131.0605 C8H7N2+ 1 131.0604 1.26
  146.0835 C9H10N2+ 1 146.0838 -2.2
  164.0946 C9H12N2O+ 1 164.0944 1.4
  176.0939 C10H12N2O+ 1 176.0944 -2.88
  180.0405 C7H6N3O3+ 1 180.0404 0.66
  180.0898 C9H12N2O2+ 1 180.0893 2.89
  188.1307 C12H16N2+ 1 188.1308 -0.27
  189.1028 C11H13N2O+ 1 189.1022 2.78
  194.0925 C9H12N3O2+ 1 194.0924 0.72
  204.1259 C12H16N2O+ 1 204.1257 0.77
  206.0923 C10H12N3O2+ 1 206.0924 -0.34
  208.0716 C9H10N3O3+ 1 208.0717 -0.5
  210.0873 C9H12N3O3+ 1 210.0873 -0.04
  218.0921 C11H12N3O2+ 1 218.0924 -1.57
  222.0873 C10H12N3O3+ 1 222.0873 0.04
  226.0821 C9H12N3O4+ 1 226.0822 -0.64
  233.1164 C12H15N3O2+ 2 233.1159 2.05
  234.1238 C12H16N3O2+ 1 234.1237 0.49
  250.1187 C12H16N3O3+ 2 250.1186 0.38
  264.1342 C13H18N3O3+ 1 264.1343 -0.29
  268.1291 C12H18N3O4+ 1 268.1292 -0.21
  276.171 C15H22N3O2+ 1 276.1707 1.14
  292.1656 C15H22N3O3+ 1 292.1656 0.12
  310.176 C15H24N3O4+ 1 310.1761 -0.4
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  57.0335 1165858.5 33
  131.0605 522592.8 14
  146.0835 751337.3 21
  164.0946 686807.3 19
  176.0939 1314749.9 37
  180.0405 743926.2 21
  180.0898 478125.1 13
  188.1307 794695.8 22
  189.1028 744806.8 21
  194.0925 7566758.5 215
  204.1259 2556028.8 72
  206.0923 9282131 264
  208.0716 2676118.8 76
  210.0873 10172233 289
  218.0921 2645347 75
  222.0873 10261857 292
  226.0821 17354502 494
  233.1164 1711199.5 48
  234.1238 3204683.5 91
  250.1187 6634662.5 188
  264.1342 7240223 206
  268.1291 15964724 454
  276.171 5768069.5 164
  292.1656 697818.7 19
  310.176 35081380 999
//