ACCESSION: MSBNK-Eawag-EQ01137803
RECORD_TITLE: Isopropalin; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-0a6r-0290000000-511d299c41488b0e145d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0334 C3H5O+ 1 57.0335 -0.9
118.0655 C8H8N+ 1 118.0651 2.82
130.0647 C9H8N+ 1 130.0651 -3.35
131.0606 C8H7N2+ 1 131.0604 1.49
133.0765 C8H9N2+ 1 133.076 3.34
145.0764 C9H9N2+ 1 145.076 2.3
146.0836 C9H10N2+ 1 146.0838 -1.88
148.0997 C9H12N2+ 1 148.0995 1.66
161.0714 C9H9N2O+ 1 161.0709 2.82
164.0948 C9H12N2O+ 1 164.0944 2.52
176.0946 C10H12N2O+ 1 176.0944 1.27
177.0662 C9H9N2O2+ 1 177.0659 1.85
180.041 C7H6N3O3+ 2 180.0404 3.37
180.0888 C9H12N2O2+ 1 180.0893 -3.04
188.1312 C12H16N2+ 1 188.1308 2.08
189.1022 C11H13N2O+ 1 189.1022 -0.37
194.0925 C9H12N3O2+ 1 194.0924 0.65
203.0933 C12H13NO2+ 1 203.0941 -4.02
203.1178 C12H15N2O+ 1 203.1179 -0.44
204.1256 C12H16N2O+ 1 204.1257 -0.5
206.0924 C10H12N3O2+ 1 206.0924 -0.12
208.0717 C9H10N3O3+ 1 208.0717 0.31
209.0798 C9H11N3O3+ 1 209.0795 1.34
210.0873 C9H12N3O3+ 1 210.0873 -0.11
218.0926 C11H12N3O2+ 1 218.0924 0.74
222.0874 C10H12N3O3+ 1 222.0873 0.38
226.0823 C9H12N3O4+ 1 226.0822 0.1
234.1231 C12H16N3O2+ 1 234.1237 -2.64
250.1187 C12H16N3O3+ 1 250.1186 0.25
264.1339 C13H18N3O3+ 1 264.1343 -1.56
268.1292 C12H18N3O4+ 1 268.1292 -0.09
276.1708 C15H22N3O2+ 1 276.1707 0.48
310.1774 C15H24N3O4+ 1 310.1761 4.12
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
57.0334 2144107.8 137
118.0655 1001497.2 64
130.0647 642315.4 41
131.0606 1428688 91
133.0765 711578.9 45
145.0764 1191702.4 76
146.0836 1767443.2 113
148.0997 1774345.9 113
161.0714 1688203.9 108
164.0948 1396541 89
176.0946 3694308.5 236
177.0662 574503.2 36
180.041 922863.2 59
180.0888 2663974.8 170
188.1312 1511000.4 96
189.1022 779094.6 49
194.0925 3656714.2 234
203.0933 471720.4 30
203.1178 610271.8 39
204.1256 3028670.8 193
206.0924 6621286.5 424
208.0717 14928220 956
209.0798 1666570.1 106
210.0873 5417417.5 347
218.0926 6204485.5 397
222.0874 9109833 583
226.0823 15596183 999
234.1231 5795298.5 371
250.1187 1158447.9 74
264.1339 3586621.8 229
268.1292 1035211.9 66
276.1708 2198521 140
310.1774 559396.8 35
//
