ACCESSION: MSBNK-LCSB-LU134406
RECORD_TITLE: Isopropalin; LC-ESI-QFT; MS2; CE: 90; 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 10600
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10598
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 1068501.75
MS$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$SPLASH: splash10-01c3-3900000000-8efb7a7acec051507a92
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0183 C3H2N+ 1 52.0182 1.76
53.0023 C3HO+ 1 53.0022 1.57
53.0386 C4H5+ 1 53.0386 1.19
55.0543 C4H7+ 1 55.0542 1.49
57.0335 C3H5O+ 1 57.0335 0.94
58.0651 C3H8N+ 1 58.0651 -0.64
65.0385 C5H5+ 1 65.0386 -1.39
67.0543 C5H7+ 1 67.0542 0.64
69.0698 C5H9+ 1 69.0699 -0.84
78.0465 C6H6+ 1 78.0464 1.02
79.0542 C6H7+ 1 79.0542 -0.09
80.0496 C5H6N+ 1 80.0495 1.17
89.0387 C7H5+ 1 89.0386 1.59
91.0543 C7H7+ 1 91.0542 0.84
92.0496 C6H6N+ 1 92.0495 1.63
93.0575 C6H7N+ 1 93.0573 2.54
94.0653 C6H8N+ 1 94.0651 2.04
95.0493 C6H7O+ 1 95.0491 1.24
103.0544 C8H7+ 1 103.0542 1.75
104.0497 C7H6N+ 1 104.0495 1.72
105.0447 C6H5N2+ 1 105.0447 -0.19
105.0699 C8H9+ 1 105.0699 0.19
106.0651 C7H8N+ 1 106.0651 0.19
115.0542 C9H7+ 1 115.0542 0.08
116.0496 C8H6N+ 1 116.0495 1.12
117.0574 C8H7N+ 1 117.0573 0.62
117.0699 C9H9+ 1 117.0699 0.08
118.0526 C7H6N2+ 1 118.0525 0.16
118.0651 C8H8N+ 1 118.0651 -0.32
119.0603 C7H7N2+ 1 119.0604 -0.9
119.073 C8H9N+ 1 119.073 0.81
120.0809 C8H10N+ 1 120.0808 0.9
121.0396 C6H5N2O+ 1 121.0396 -0.05
121.0759 C7H9N2+ 1 121.076 -1.2
122.06 C7H8NO+ 1 122.06 -0.3
128.0496 C9H6N+ 1 128.0495 1.04
130.0654 C9H8N+ 1 130.0651 2.01
131.0604 C8H7N2+ 1 131.0604 -0.17
131.0729 C9H9N+ 1 131.073 -0.19
132.0682 C8H8N2+ 1 132.0682 -0.14
132.0808 C9H10N+ 1 132.0808 0.18
133.0397 C7H5N2O+ 1 133.0396 0.4
133.0761 C8H9N2+ 1 133.076 0.57
134.0477 C7H6N2O+ 1 134.0475 1.56
134.0602 C8H8NO+ 1 134.06 1.08
135.0555 C7H7N2O+ 1 135.0553 1.79
143.0602 C9H7N2+ 1 143.0604 -1.53
144.0681 C9H8N2+ 1 144.0682 -0.75
145.0761 C9H9N2+ 1 145.076 0.53
147.0554 C8H7N2O+ 1 147.0553 0.42
147.0919 C9H11N2+ 1 147.0917 1.6
157.0761 C10H9N2+ 1 157.076 0.52
159.0917 C10H11N2+ 1 159.0917 0.27
160.0997 C10H12N2+ 1 160.0995 1.05
161.0708 C9H9N2O+ 1 161.0709 -0.78
164.0585 C8H8N2O2+ 1 164.058 2.78
171.0916 C11H11N2+ 1 171.0917 -0.45
172.0994 C11H12N2+ 1 172.0995 -0.43
173.1071 C11H13N2+ 2 173.1073 -1.21
175.0868 C10H11N2O+ 1 175.0866 1.06
187.1234 C12H15N2+ 1 187.123 2.03
190.0612 C9H8N3O2+ 2 190.0611 0.4
191.0687 C9H9N3O2+ 2 191.0689 -1.26
191.082 C10H11N2O2+ 1 191.0815 2.8
194.0559 C8H8N3O3+ 2 194.056 -0.5
203.1181 C12H15N2O+ 2 203.1179 1.21
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
52.0183 2004.5 57
53.0023 7168.4 205
53.0386 3930.5 112
55.0543 3778.6 108
57.0335 1757.4 50
58.0651 2101.4 60
65.0385 8171.8 234
67.0543 5041.1 144
69.0698 1983.9 56
78.0465 3911.4 112
79.0542 14362 411
80.0496 4823.6 138
89.0387 4169.1 119
91.0543 33069 948
92.0496 4487.4 128
93.0575 5048.2 144
94.0653 5022.8 144
95.0493 7830.5 224
103.0544 6138.1 176
104.0497 9452 271
105.0447 9648.4 276
105.0699 5652 162
106.0651 17424.8 499
115.0542 4285.9 122
116.0496 11969.6 343
117.0574 17456.8 500
117.0699 4907.1 140
118.0526 5516 158
118.0651 34829.2 999
119.0603 4774.9 136
119.073 2389.2 68
120.0809 4120.1 118
121.0396 3734.1 107
121.0759 3885.6 111
122.06 1723 49
128.0496 3239.3 92
130.0654 11035.6 316
131.0604 12863.1 368
131.0729 2163.3 62
132.0682 9707.5 278
132.0808 8097 232
133.0397 1749 50
133.0761 13679.9 392
134.0477 2621.1 75
134.0602 6347.1 182
135.0555 2873.2 82
143.0602 3729.6 106
144.0681 9935.7 284
145.0761 21016.9 602
147.0554 9099.7 261
147.0919 3912 112
157.0761 5691.4 163
159.0917 5441.6 156
160.0997 2333.8 66
161.0708 11872.8 340
164.0585 2297.9 65
171.0916 16103.6 461
172.0994 2658 76
173.1071 13311.9 381
175.0868 10326.4 296
187.1234 4749.2 136
190.0612 2466.8 70
191.0687 2400.4 68
191.082 2679.7 76
194.0559 2987.3 85
203.1181 8773.7 251
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