ACCESSION: MSBNK-LCSB-LU134403
RECORD_TITLE: Isopropalin; LC-ESI-QFT; MS2; CE: 45; 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_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10736
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10734
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 45
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$CHROMATOGRAPHY: RETENTION_TIME 20.379 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 310.1761
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 908983.9375
MS$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$SPLASH: splash10-0a4i-0690000000-40bbc02ad00e84a4aa0b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.56
57.0336 C3H5O+ 1 57.0335 1.55
58.0652 C3H8N+ 1 58.0651 0.79
69.0699 C5H9+ 1 69.0699 -0.21
70.0401 C2H4N3+ 1 70.04 1.5
79.0541 C6H7+ 1 79.0542 -1.24
91.0543 C7H7+ 1 91.0542 0.97
104.0495 C7H6N+ 1 104.0495 0.34
105.0333 C7H5O+ 2 105.0335 -1.39
106.0652 C7H8N+ 1 106.0651 1.05
117.0579 C8H7N+ 1 117.0573 5.31
118.0653 C8H8N+ 1 118.0651 1.36
130.065 C9H8N+ 1 130.0651 -0.65
131.0605 C8H7N2+ 1 131.0604 0.79
132.0683 C8H8N2+ 1 132.0682 0.92
133.0763 C8H9N2+ 1 133.076 1.85
133.089 C9H11N+ 1 133.0886 2.98
134.0966 C9H12N+ 1 134.0964 1.5
135.0554 C7H7N2O+ 1 135.0553 0.69
145.0762 C9H9N2+ 1 145.076 0.94
147.0555 C8H7N2O+ 1 147.0553 1.23
147.0917 C9H11N2+ 1 147.0917 -0.08
148.0999 C9H12N2+ 1 148.0995 2.52
149.0223 C6H3N3O2+ 2 149.022 2.34
149.0709 C8H9N2O+ 1 149.0709 -0.29
159.0917 C10H11N2+ 1 159.0917 -0.09
160.0632 C9H8N2O+ 1 160.0631 0.45
160.0869 C9H10N3+ 2 160.0869 -0.25
160.1001 C10H12N2+ 1 160.0995 4.02
161.0709 C9H9N2O+ 1 161.0709 -0.39
163.0868 C9H11N2O+ 1 163.0866 1.24
172.0995 C11H12N2+ 1 172.0995 0.27
173.1077 C11H13N2+ 1 173.1073 2.23
175.0867 C10H11N2O+ 1 175.0866 0.63
176.0946 C10H12N2O+ 1 176.0944 0.81
177.0662 C9H9N2O2+ 1 177.0659 2.08
179.0817 C9H11N2O2+ 1 179.0815 0.9
187.123 C12H15N2+ 2 187.123 0.25
188.131 C12H16N2+ 1 188.1308 1.33
189.1026 C11H13N2O+ 1 189.1022 2.03
190.0612 C9H8N3O2+ 2 190.0611 0.26
191.0816 C10H11N2O2+ 1 191.0815 0.74
193.0975 C10H13N2O2+ 1 193.0972 1.96
194.0927 C9H12N3O2+ 2 194.0924 1.6
195.0764 C9H11N2O3+ 2 195.0764 0.16
203.0935 C12H13NO2+ 1 203.0941 -2.94
203.1183 C12H15N2O+ 1 203.1179 2.14
205.0849 C10H11N3O2+ 2 205.0846 1.41
205.0973 C11H13N2O2+ 1 205.0972 0.58
206.0927 C10H12N3O2+ 2 206.0924 1.21
208.0719 C9H10N3O3+ 2 208.0717 1
209.0798 C9H11N3O3+ 2 209.0795 1.46
210.0877 C9H12N3O3+ 2 210.0873 1.92
218.0927 C11H12N3O2+ 2 218.0924 1.26
219.113 C12H15N2O2+ 1 219.1128 0.99
222.0875 C10H12N3O3+ 2 222.0873 0.71
226.0825 C9H12N3O4+ 1 226.0822 1.25
233.1164 C12H15N3O2+ 2 233.1159 2.11
234.124 C12H16N3O2+ 2 234.1237 1.48
264.1344 C13H18N3O3+ 2 264.1343 0.51
276.1716 C15H22N3O2+ 1 276.1707 3.25
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
53.0023 3230.8 49
57.0336 11394.1 174
58.0652 4671.6 71
69.0699 2893.1 44
70.0401 4717.4 72
79.0541 2050.3 31
91.0543 2991.8 45
104.0495 2401.3 36
105.0333 4034.8 61
106.0652 2202.9 33
117.0579 2238.5 34
118.0653 10605.9 162
130.065 3808.6 58
131.0605 12743.4 195
132.0683 1850.9 28
133.0763 9155.4 140
133.089 1766.9 27
134.0966 3667.3 56
135.0554 4205.7 64
145.0762 10442.9 159
147.0555 5546.5 84
147.0917 4802 73
148.0999 8792.8 134
149.0223 7054.5 108
149.0709 2659.2 40
159.0917 2346.7 35
160.0632 2104.4 32
160.0869 2699.1 41
160.1001 1643.7 25
161.0709 15515 237
163.0868 4131.6 63
172.0995 1633.7 25
173.1077 2198 33
175.0867 7878.6 120
176.0946 5684.6 87
177.0662 6588.9 100
179.0817 5439.4 83
187.123 3192.4 48
188.131 3466.4 53
189.1026 5606.7 85
190.0612 3793.5 58
191.0816 17242.4 264
193.0975 5189.8 79
194.0927 11686.9 179
195.0764 10023.5 153
203.0935 2577.7 39
203.1183 8418.5 128
205.0849 6048.6 92
205.0973 1811.2 27
206.0927 30727.4 470
208.0719 65216.2 999
209.0798 14615.9 223
210.0877 11293.4 172
218.0927 21583.6 330
219.113 9640 147
222.0875 34770.6 532
226.0825 40615.8 622
233.1164 2864.4 43
234.124 26528.4 406
264.1344 9249.9 141
276.1716 5636 86
//
