ACCESSION: MSBNK-LCSB-LU134405
RECORD_TITLE: Isopropalin; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1344
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10608
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10605
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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: Q Exactive 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
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 20.366 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 310.1761
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1342962.625
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0i34-2900000000-75640956e82c0cd1aa0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 0.22
53.0022 C3HO+ 1 53.0022 0.2
53.0386 C4H5+ 1 53.0386 0.33
55.0543 C4H7+ 1 55.0542 0.45
57.0335 C3H5O+ 1 57.0335 -0.4
57.0699 C4H9+ 1 57.0699 0.73
58.0653 C3H8N+ 1 58.0651 3.24
65.0385 C5H5+ 1 65.0386 -0.57
67.0543 C5H7+ 1 67.0542 0.76
69.0698 C5H9+ 1 69.0699 -1.72
78.0465 C6H6+ 1 78.0464 1.7
79.0543 C6H7+ 1 79.0542 0.58
80.0496 C5H6N+ 1 80.0495 1.83
89.0385 C7H5+ 1 89.0386 -0.81
91.0542 C7H7+ 1 91.0542 0.25
92.0496 C6H6N+ 1 92.0495 1.8
93.0573 C6H7N+ 1 93.0573 -0.25
93.07 C7H9+ 1 93.0699 1.77
94.0652 C6H8N+ 1 94.0651 0.42
95.0492 C6H7O+ 2 95.0491 0.59
103.0543 C8H7+ 1 103.0542 0.64
104.0495 C7H6N+ 1 104.0495 0.04
105.0448 C6H5N2+ 1 105.0447 0.9
105.0699 C8H9+ 1 105.0699 0.12
106.0652 C7H8N+ 1 106.0651 1.12
115.054 C9H7+ 1 115.0542 -1.78
116.0494 C8H6N+ 1 116.0495 -0.39
117.0573 C8H7N+ 1 117.0573 0.3
117.0699 C9H9+ 1 117.0699 0.6
118.0526 C7H6N2+ 1 118.0525 0.48
118.0652 C8H8N+ 1 118.0651 0.46
119.0604 C7H7N2+ 1 119.0604 0.26
119.0729 C8H9N+ 1 119.073 -0.66
120.0808 C8H10N+ 1 120.0808 0.33
121.0399 C6H5N2O+ 1 121.0396 2.09
122.0604 C7H8NO+ 1 122.06 3.02
128.0495 C9H6N+ 1 128.0495 0.57
130.065 C9H8N+ 1 130.0651 -0.8
131.0605 C8H7N2+ 1 131.0604 1.11
131.0732 C9H9N+ 1 131.073 2.14
132.0445 C8H6NO+ 1 132.0444 0.48
132.0683 C8H8N2+ 1 132.0682 1.13
132.0806 C9H10N+ 1 132.0808 -1.09
133.0393 C7H5N2O+ 1 133.0396 -2.47
133.076 C8H9N2+ 1 133.076 -0.01
133.0887 C9H11N+ 1 133.0886 0.66
134.0473 C7H6N2O+ 1 134.0475 -1.29
134.0599 C8H8NO+ 1 134.06 -0.85
134.0965 C9H12N+ 1 134.0964 0.68
135.0555 C7H7N2O+ 1 135.0553 1.34
143.0608 C9H7N2+ 1 143.0604 2.63
144.0684 C9H8N2+ 1 144.0682 1.47
145.0762 C9H9N2+ 1 145.076 1.38
146.084 C9H10N2+ 1 146.0838 1.07
147.0553 C8H7N2O+ 1 147.0553 0
147.0918 C9H11N2+ 1 147.0917 0.78
149.0221 C6H3N3O2+ 2 149.022 1.14
149.0711 C8H9N2O+ 1 149.0709 0.76
157.0762 C10H9N2+ 1 157.076 0.91
159.0918 C10H11N2+ 1 159.0917 0.65
160.0635 C9H8N2O+ 1 160.0631 2.72
160.0997 C10H12N2+ 1 160.0995 1.05
161.0711 C9H9N2O+ 1 161.0709 0.73
163.0868 C9H11N2O+ 1 163.0866 1.04
164.0584 C8H8N2O2+ 1 164.058 2.41
171.0917 C11H11N2+ 1 171.0917 -0.09
172.0995 C11H12N2+ 1 172.0995 0.1
173.1074 C11H13N2+ 1 173.1073 0.55
175.0867 C10H11N2O+ 1 175.0866 0.8
176.0942 C10H12N2O+ 2 176.0944 -1.44
187.0862 C11H11N2O+ 2 187.0866 -1.92
187.1233 C12H15N2+ 1 187.123 1.7
188.131 C12H16N2+ 1 188.1308 1.07
189.1023 C11H13N2O+ 2 189.1022 0.4
190.0612 C9H8N3O2+ 2 190.0611 0.4
191.0693 C9H9N3O2+ 2 191.0689 1.94
191.0816 C10H11N2O2+ 1 191.0815 0.64
194.0562 C8H8N3O3+ 2 194.056 0.76
201.1393 C13H17N2+ 1 201.1386 3.47
203.1178 C12H15N2O+ 2 203.1179 -0.52
206.0926 C10H12N3O2+ 2 206.0924 1.17
209.0796 C9H11N3O3+ 2 209.0795 0.33
218.0922 C11H12N3O2+ 2 218.0924 -0.89
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
52.0182 1988.3 74
53.0022 7581.1 284
53.0386 4031.4 151
55.0543 6834.3 256
57.0335 3004.1 112
57.0699 2517 94
58.0653 2428.5 91
65.0385 4785.4 179
67.0543 7150.4 268
69.0698 3498.7 131
78.0465 2768.8 103
79.0543 11364.3 425
80.0496 3676.4 137
89.0385 2432.6 91
91.0542 25728.3 964
92.0496 3466 129
93.0573 4281.1 160
93.07 3049.4 114
94.0652 5229.7 196
95.0492 5355.9 200
103.0543 2450.4 91
104.0495 9321.7 349
105.0448 7355.1 275
105.0699 3558.8 133
106.0652 17094.8 640
115.054 2445.3 91
116.0494 9673.4 362
117.0573 15017.7 562
117.0699 2279.5 85
118.0526 4427.5 165
118.0652 26653.6 999
119.0604 6049 226
119.0729 3814.3 142
120.0808 5718.4 214
121.0399 3186.3 119
122.0604 2210.6 82
128.0495 2504.2 93
130.065 11295.4 423
131.0605 11405.6 427
131.0732 2707.4 101
132.0445 1957.6 73
132.0683 11483.4 430
132.0806 8936.7 334
133.0393 2055.8 77
133.076 24161.3 905
133.0887 5352.5 200
134.0473 2797.7 104
134.0599 4496.5 168
134.0965 6493.5 243
135.0555 4770.2 178
143.0608 5065.7 189
144.0684 6693 250
145.0762 23593.9 884
146.084 2237.6 83
147.0553 11939.7 447
147.0918 6408.6 240
149.0221 3089.9 115
149.0711 3472.9 130
157.0762 4746.1 177
159.0918 4422.4 165
160.0635 3495.9 131
160.0997 6602.8 247
161.0711 23660.9 886
163.0868 5853.5 219
164.0584 2653.1 99
171.0917 13487.4 505
172.0995 8670.1 324
173.1074 15314.3 573
175.0867 24755.2 927
176.0942 3444.7 129
187.0862 4452.5 166
187.1233 4241.9 158
188.131 5276.4 197
189.1023 3309.7 124
190.0612 8680.9 325
191.0693 4225.3 158
191.0816 10271.6 384
194.0562 12133.1 454
201.1393 1771.1 66
203.1178 22925.1 859
206.0926 2646.9 99
209.0796 3874 145
218.0922 3421.7 128
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