ACCESSION: MSBNK-LCSB-LU134404
RECORD_TITLE: Isopropalin; LC-ESI-QFT; MS2; CE: 60; 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 10624
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10622
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 1145944.5625
MS$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$SPLASH: splash10-0hjm-1920000000-08184d0fca47cb96314a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 1.03
53.0022 C3HO+ 1 53.0022 0.99
55.0543 C4H7+ 1 55.0542 1.22
57.0335 C3H5O+ 1 57.0335 0.34
57.07 C4H9+ 1 57.0699 1.73
58.0651 C3H8N+ 1 58.0651 0.22
67.0542 C5H7+ 1 67.0542 -0.49
69.0699 C5H9+ 1 69.0699 0.48
79.0543 C6H7+ 1 79.0542 0.58
81.0697 C6H9+ 1 81.0699 -2.03
83.0855 C6H11+ 1 83.0855 -0.44
91.0542 C7H7+ 1 91.0542 -0.08
92.0495 C6H6N+ 1 92.0495 0.8
93.07 C7H9+ 1 93.0699 1.2
94.0651 C6H8N+ 1 94.0651 -0.31
95.0493 C6H7O+ 1 95.0491 1.72
104.0496 C7H6N+ 1 104.0495 1.36
105.0448 C6H5N2+ 1 105.0447 0.76
105.0701 C8H9+ 1 105.0699 2.01
106.0652 C7H8N+ 1 106.0651 0.33
116.0496 C8H6N+ 1 116.0495 1.38
117.0572 C8H7N+ 1 117.0573 -0.61
118.0651 C8H8N+ 1 118.0651 -0.19
119.0606 C7H7N2+ 1 119.0604 2.24
120.0806 C8H10N+ 1 120.0808 -1.2
121.0761 C7H9N2+ 1 121.076 0.44
122.06 C7H8NO+ 1 122.06 -0.11
130.0651 C9H8N+ 1 130.0651 -0.57
131.0604 C8H7N2+ 1 131.0604 0.06
132.0439 C8H6NO+ 1 132.0444 -3.45
132.0683 C8H8N2+ 1 132.0682 0.9
132.0806 C9H10N+ 1 132.0808 -1.55
133.0761 C8H9N2+ 1 133.076 0.34
133.0887 C9H11N+ 1 133.0886 0.54
134.0477 C7H6N2O+ 1 134.0475 1.67
134.0604 C8H8NO+ 1 134.06 2.67
134.0963 C9H12N+ 1 134.0964 -0.58
135.0554 C7H7N2O+ 1 135.0553 0.55
143.0605 C9H7N2+ 1 143.0604 0.61
144.0681 C9H8N2+ 1 144.0682 -0.97
145.0761 C9H9N2+ 1 145.076 0.64
146.0838 C9H10N2+ 1 146.0838 -0.39
147.0553 C8H7N2O+ 1 147.0553 -0.2
147.0917 C9H11N2+ 1 147.0917 -0.16
149.0221 C6H3N3O2+ 2 149.022 0.63
149.0711 C8H9N2O+ 1 149.0709 1.37
159.0921 C10H11N2+ 1 159.0917 2.57
160.0633 C9H8N2O+ 1 160.0631 1.39
160.0996 C10H12N2+ 1 160.0995 0.38
161.0709 C9H9N2O+ 1 161.0709 -0.4
163.0868 C9H11N2O+ 1 163.0866 1.32
171.0919 C11H11N2+ 1 171.0917 1.42
172.0998 C11H12N2+ 1 172.0995 1.52
173.1075 C11H13N2+ 1 173.1073 0.9
175.0867 C10H11N2O+ 1 175.0866 0.62
176.0946 C10H12N2O+ 1 176.0944 1.16
177.0661 C9H9N2O2+ 1 177.0659 1.13
187.0872 C11H11N2O+ 1 187.0866 3.3
187.1237 C12H15N2+ 1 187.123 3.82
188.1312 C12H16N2+ 1 188.1308 2.28
189.1024 C11H13N2O+ 2 189.1022 0.64
190.0612 C9H8N3O2+ 2 190.0611 0.72
191.0693 C9H9N3O2+ 2 191.0689 2.18
191.0817 C10H11N2O2+ 1 191.0815 1.04
193.0973 C10H13N2O2+ 1 193.0972 0.76
194.0564 C8H8N3O3+ 2 194.056 2.02
195.0766 C9H11N2O3+ 2 195.0764 1.08
201.1388 C13H17N2+ 2 201.1386 0.67
203.1177 C12H15N2O+ 2 203.1179 -0.75
206.0925 C10H12N3O2+ 2 206.0924 0.29
208.0717 C9H10N3O3+ 2 208.0717 0.16
209.0795 C9H11N3O3+ 2 209.0795 0.04
218.0926 C11H12N3O2+ 2 218.0924 1
219.1131 C12H15N2O2+ 1 219.1128 1.5
222.0874 C10H12N3O3+ 2 222.0873 0.17
226.0835 C9H12N3O4+ 2 226.0822 5.71
234.1237 C12H16N3O2+ 2 234.1237 0.17
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
52.0182 2064.5 90
53.0022 4155.6 181
55.0543 4883.8 213
57.0335 6158.8 268
57.07 3323.1 145
58.0651 2848.8 124
67.0542 1801.6 78
69.0699 6058.2 264
79.0543 6504.7 283
81.0697 2369.1 103
83.0855 2224.1 97
91.0542 13582.9 592
92.0495 2349.9 102
93.07 4471.3 195
94.0651 4221.6 184
95.0493 2633 114
104.0496 4658.8 203
105.0448 3422.9 149
105.0701 2507 109
106.0652 6364.6 277
116.0496 3860.6 168
117.0572 4686.1 204
118.0651 20127.7 878
119.0606 4645.2 202
120.0806 1819.9 79
121.0761 2181.3 95
122.06 2689.5 117
130.0651 8205 358
131.0604 9033.5 394
132.0439 1986.4 86
132.0683 5767.8 251
132.0806 5471.1 238
133.0761 21597.4 942
133.0887 6665.5 290
134.0477 2457.5 107
134.0604 3099.8 135
134.0963 8017.5 349
135.0554 7495.7 327
143.0605 3206.6 139
144.0681 1797.8 78
145.0761 20927.8 913
146.0838 3129.2 136
147.0553 10480.1 457
147.0917 7853.1 342
149.0221 7696.9 335
149.0711 3835.7 167
159.0921 5129.8 223
160.0633 4405.4 192
160.0996 2664.8 116
161.0709 20454.1 892
163.0868 7211.6 314
171.0919 3960 172
172.0998 9382.3 409
173.1075 5904.3 257
175.0867 21517.8 939
176.0946 6376 278
177.0661 3521.3 153
187.0872 2511.2 109
187.1237 3414.8 149
188.1312 7467.4 325
189.1024 6022 262
190.0612 6520.6 284
191.0693 6927 302
191.0817 19423.9 847
193.0973 5501 240
194.0564 9284.1 405
195.0766 3578.5 156
201.1388 1997.5 87
203.1177 22889.7 999
206.0925 11132.4 485
208.0717 16900.2 737
209.0795 10726.4 468
218.0926 12906.5 563
219.1131 2169.4 94
222.0874 9701.2 423
226.0835 2896.1 126
234.1237 15708.4 685
//
