ACCESSION: MSBNK-LCSB-LU125204
RECORD_TITLE: Imazaquin; 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 1252
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 7950
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7948
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Imazaquin
CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H17N3O3
CH$EXACT_MASS: 311.1270
CH$SMILES: CC(C)C1(C)N=C(NC1=O)C1=NC2=C(C=CC=C2)C=C1C(O)=O
CH$IUPAC: InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)
CH$LINK: CAS
81335-46-8
CH$LINK: CHEBI
5869
CH$LINK: KEGG
C05076
CH$LINK: PUBCHEM
CID:54739
CH$LINK: INCHIKEY
CABMTIJINOIHOD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
49446
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.221 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 312.1343
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21718892.28125
MS$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$SPLASH: splash10-0002-5930000000-02c48b3cfcbaa4813de8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.06
53.9974 C2NO+ 1 53.9974 -0.22
56.0495 C3H6N+ 1 56.0495 -0.35
58.0651 C3H8N+ 1 58.0651 -0.44
67.0542 C5H7+ 1 67.0542 -0.49
67.9892 C3O2+ 1 67.9893 -0.83
69.0698 C5H9+ 1 69.0699 -0.84
70.0651 C4H8N+ 1 70.0651 -0.85
71.0729 C4H9N+ 1 71.073 -0.61
71.0856 C5H11+ 1 71.0855 0.42
72.0443 C3H6NO+ 1 72.0444 -1.23
72.0808 C4H10N+ 1 72.0808 -0.07
84.0808 C5H10N+ 1 84.0808 0.53
86.0964 C5H12N+ 1 86.0964 -0.57
91.0417 C6H5N+ 1 91.0417 0.03
94.0651 C6H8N+ 1 94.0651 0.02
97.0647 C6H9O+ 2 97.0648 -0.46
101.0388 C8H5+ 1 101.0386 2.16
105.0571 C7H7N+ 1 105.0573 -1.74
114.0915 C6H12NO+ 1 114.0913 0.96
115.0417 C8H5N+ 1 115.0417 0.17
116.0494 C8H6N+ 1 116.0495 -0.33
127.0415 C9H5N+ 1 127.0417 -1.44
128.0488 C9H6N+ 1 128.0495 -4.92
129.0574 C9H7N+ 1 129.0573 0.47
130.0526 C8H6N2+ 1 130.0525 0.28
130.065 C9H8N+ 1 130.0651 -1.27
133.0523 C8H7NO+ 1 133.0522 0.84
142.065 C10H8N+ 1 142.0651 -0.93
143.0365 C9H5NO+ 1 143.0366 -0.21
143.0604 C9H7N2+ 1 143.0604 -0.14
144.0442 C9H6NO+ 1 144.0444 -1.24
146.06 C9H8NO+ 1 146.06 -0.45
153.0443 C10H5N2+ 2 153.0447 -2.74
154.0524 C10H6N2+ 1 154.0525 -0.82
154.0646 C11H8N+ 2 154.0651 -3.61
155.0603 C10H7N2+ 1 155.0604 -0.69
156.068 C10H8N2+ 1 156.0682 -1.55
157.076 C10H9N2+ 1 157.076 -0.26
158.0476 C9H6N2O+ 1 158.0475 0.69
158.0597 C10H8NO+ 1 158.06 -2.42
160.0757 C10H10NO+ 1 160.0757 -0.25
161.0472 C9H7NO2+ 1 161.0471 0.49
161.0703 C9H9N2O+ 1 161.0709 -4.19
167.0728 C12H9N+ 1 167.073 -0.73
171.0552 C10H7N2O+ 1 171.0553 -0.76
174.0548 C10H8NO2+ 1 174.055 -0.76
180.0808 C13H10N+ 2 180.0808 0.1
181.0395 C11H5N2O+ 1 181.0396 -0.5
182.0842 C12H10N2+ 1 182.0838 1.66
182.0962 C13H12N+ 2 182.0964 -1.13
183.0552 C11H7N2O+ 1 183.0553 -0.62
183.0915 C12H11N2+ 2 183.0917 -1.17
184.039 C11H6NO2+ 1 184.0393 -1.65
184.0753 C12H10NO+ 1 184.0757 -1.94
185.0707 C11H9N2O+ 1 185.0709 -1.16
186.0545 C11H8NO2+ 1 186.055 -2.66
194.0966 C14H12N+ 2 194.0964 0.9
196.0871 C12H10N3+ 3 196.0869 0.89
197.0709 C12H9N2O+ 1 197.0709 0
198.0662 C11H8N3O+ 2 198.0662 -0.19
199.0501 C11H7N2O2+ 1 199.0502 -0.59
201.0655 C11H9N2O2+ 1 201.0659 -1.52
206.0834 C14H10N2+ 2 206.0838 -2.26
206.0957 C15H12N+ 2 206.0964 -3.61
207.0559 C13H7N2O+ 1 207.0553 3.05
207.0914 C14H11N2+ 2 207.0917 -1.12
208.076 C14H10NO+ 1 208.0757 1.29
208.0986 C14H12N2+ 2 208.0995 -4.46
209.0698 C13H9N2O+ 1 209.0709 -5.69
210.0787 C13H10N2O+ 1 210.0788 -0.33
211.0496 C12H7N2O2+ 1 211.0502 -2.65
213.0658 C12H9N2O2+ 1 213.0659 -0.2
221.1071 C15H13N2+ 2 221.1073 -1.17
222.0664 C13H8N3O+ 2 222.0662 0.84
222.0913 C15H12NO+ 1 222.0913 -0.15
223.0739 C13H9N3O+ 2 223.074 -0.51
223.123 C15H15N2+ 2 223.123 0.33
224.0817 C13H10N3O+ 2 224.0818 -0.54
225.102 C14H13N2O+ 1 225.1022 -1
226.0861 C14H12NO2+ 1 226.0863 -0.68
226.0973 C13H12N3O+ 2 226.0975 -0.76
227.0811 C13H11N2O2+ 1 227.0815 -1.64
232.075 C16H10NO+ 2 232.0757 -3.18
233.0707 C15H9N2O+ 1 233.0709 -0.83
234.0787 C15H10N2O+ 1 234.0788 -0.22
236.0815 C14H10N3O+ 2 236.0818 -1.25
240.1025 C15H14NO2+ 1 240.1019 2.44
241.0849 C13H11N3O2+ 2 241.0846 1.53
242.0915 C13H12N3O2+ 2 242.0924 -3.88
249.1021 C16H13N2O+ 1 249.1022 -0.42
251.0689 C14H9N3O2+ 2 251.0689 -0.14
252.0766 C14H10N3O2+ 2 252.0768 -0.66
266.1287 C16H16N3O+ 1 266.1288 -0.28
267.1127 C16H15N2O2+ 1 267.1128 -0.29
269.0793 C14H11N3O3+ 1 269.0795 -0.67
270.0871 C14H12N3O3+ 1 270.0873 -0.81
282.0873 C15H12N3O3+ 1 282.0873 -0.16
284.1386 C16H18N3O2+ 1 284.1394 -2.52
312.1341 C17H18N3O3+ 1 312.1343 -0.57
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
53.0022 122125 37
53.9974 22313.7 6
56.0495 17684.2 5
58.0651 67639 20
67.0542 58987.4 17
67.9892 5294 1
69.0698 2707128.5 822
70.0651 53998.6 16
71.0729 70415.4 21
71.0856 40521.2 12
72.0443 16606.8 5
72.0808 4770.6 1
84.0808 36589.4 11
86.0964 2456164.2 746
91.0417 13325.1 4
94.0651 7344.9 2
97.0647 94196.9 28
101.0388 11577.1 3
105.0571 4761.8 1
114.0915 5740.4 1
115.0417 16341.7 4
116.0494 11220.9 3
127.0415 7385.9 2
128.0488 28359.7 8
129.0574 6913.3 2
130.0526 49462.5 15
130.065 9780.3 2
133.0523 5173.4 1
142.065 18254.1 5
143.0365 48473.9 14
143.0604 6497.9 1
144.0442 17521.9 5
146.06 205649.8 62
153.0443 35727.5 10
154.0524 43205.5 13
154.0646 5846.4 1
155.0603 264405.8 80
156.068 12740.2 3
157.076 33514.2 10
158.0476 43922.3 13
158.0597 12511.8 3
160.0757 56049.8 17
161.0472 17738.7 5
161.0703 7014.8 2
167.0728 13126.5 3
171.0552 143051.8 43
174.0548 120358.4 36
180.0808 20637 6
181.0395 1643622.2 499
182.0842 7862.1 2
182.0962 25095.2 7
183.0552 305154.7 92
183.0915 23538.5 7
184.039 14028.8 4
184.0753 8016.6 2
185.0707 6480.9 1
186.0545 21415.8 6
194.0966 6158.6 1
196.0871 13917.5 4
197.0709 1359424.5 412
198.0662 1708861.2 519
199.0501 3288978.5 999
201.0655 15535.8 4
206.0834 8700.2 2
206.0957 7250.6 2
207.0559 5511.3 1
207.0914 6349.7 1
208.076 9345.2 2
208.0986 8767.3 2
209.0698 5765.5 1
210.0787 42229.4 12
211.0496 14831 4
213.0658 49031.4 14
221.1071 29223.7 8
222.0664 21750.7 6
222.0913 14178 4
223.0739 73071.5 22
223.123 47691.6 14
224.0817 1249841.1 379
225.102 238452.2 72
226.0861 8105.9 2
226.0973 21914.6 6
227.0811 19098.5 5
232.075 6038.9 1
233.0707 4950.8 1
234.0787 56742.3 17
236.0815 4265.5 1
240.1025 4708.2 1
241.0849 31364.7 9
242.0915 4622.5 1
249.1021 298450.9 90
251.0689 85999.8 26
252.0766 937241.6 284
266.1287 87721 26
267.1127 161762.7 49
269.0793 17590.8 5
270.0871 38925.4 11
282.0873 6256.6 1
284.1386 5337.5 1
312.1341 8137.9 2
//
