ACCESSION: MSBNK-LCSB-LU034106
RECORD_TITLE: SB281832; 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 341
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7957
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7956
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: SB281832
CH$NAME: 2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]propane-1,3-diol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H19FN4O3
CH$EXACT_MASS: 406.1441
CH$SMILES: OCC(CO)N1C=NC(=C1C1=CC=NC(OC2=CC=CC=C2)=N1)C1=CC=C(F)C=C1
CH$IUPAC: InChI=1S/C22H19FN4O3/c23-16-8-6-15(7-9-16)20-21(27(14-25-20)17(12-28)13-29)19-10-11-24-22(26-19)30-18-4-2-1-3-5-18/h1-11,14,17,28-29H,12-13H2
CH$LINK: PUBCHEM
CID:9931156
CH$LINK: INCHIKEY
ZDKIAVFEUPUCMR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8106787
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 15.228 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 407.1514
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18289080.625
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: splash10-001i-2900000000-a43b8032074354d6f506
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.43
51.0229 C4H3+ 1 51.0229 -1.01
52.0183 C3H2N+ 1 52.0182 1.77
53.0022 C3HO+ 1 53.0022 0.4
53.0386 C4H5+ 1 53.0386 0.46
54.0339 C3H4N+ 1 54.0338 0.72
55.0179 C3H3O+ 1 55.0178 0.61
57.0135 C3H2F+ 1 57.0135 -0.83
64.0181 C4H2N+ 1 64.0182 -0.67
66.0337 C4H4N+ 1 66.0338 -2.06
67.029 C3H3N2+ 1 67.0291 -1.25
68.013 C3H2NO+ 1 68.0131 -0.98
68.9972 C3HO2+ 1 68.9971 0.73
70.0287 C3H4NO+ 1 70.0287 -0.49
71.024 C2H3N2O+ 1 71.024 -0.36
77.0385 C6H5+ 2 77.0386 -0.68
78.0463 C6H6+ 2 78.0464 -0.71
81.0335 C5H5O+ 3 81.0335 0.04
81.0447 C4H5N2+ 2 81.0447 -0.46
82.0287 C4H4NO+ 2 82.0287 -0.04
91.0542 C7H7+ 3 91.0542 0.25
92.0494 C6H6N+ 3 92.0495 -0.62
92.0576 C2H8N2O2+ 1 92.058 -5.1
93.0449 C5H5N2+ 2 93.0447 1.41
94.0414 C6H6O+ 4 94.0413 0.47
95.0491 C6H7O+ 4 95.0491 -0.06
97.0448 C6H6F+ 1 97.0448 -0.26
103.0543 C8H7+ 3 103.0542 0.48
104.0495 C7H6N+ 3 104.0495 -0.12
105.0447 C6H5N2+ 2 105.0447 0.02
106.0402 C5H4N3+ 3 106.04 1.74
107.0291 C7H4F+ 1 107.0292 -0.61
109.0397 C5H5N2O+ 2 109.0396 0.53
109.0448 C7H6F+ 1 109.0448 -0.03
109.0647 C7H9O+ 4 109.0648 -0.43
115.0542 C9H7+ 3 115.0542 0.04
116.0495 C8H6N+ 3 116.0495 -0.03
116.0621 C9H8+ 3 116.0621 0.14
117.0573 C8H7N+ 3 117.0573 -0.06
117.0654 C4H9N2O2+ 2 117.0659 -4.11
118.0399 C6H4N3+ 3 118.04 -0.88
118.0651 C8H8N+ 3 118.0651 -0.54
119.073 C8H9N+ 3 119.073 0.78
120.0444 C7H6NO+ 4 120.0444 0.11
120.0764 C3H10N3O2+ 3 120.0768 -3.18
121.0448 C8H6F+ 1 121.0448 -0.15
122.04 C7H5FN+ 1 122.0401 -0.09
123.0352 C6H4FN2+ 1 123.0353 -1.15
124.0557 C7H7FN+ 1 124.0557 0.34
128.0495 C9H6N+ 3 128.0495 0.19
128.062 C10H8+ 3 128.0621 -0.07
129.0447 C8H5N2+ 2 129.0447 -0.23
129.0573 C9H7N+ 3 129.0573 -0.26
129.0654 C5H9N2O2+ 2 129.0659 -3.87
129.07 C10H9+ 3 129.0699 0.79
130.0651 C9H8N+ 3 130.0651 0
130.0733 C5H10N2O2+ 2 130.0737 -3.23
131.0858 C10H11+ 3 131.0855 1.75
132.037 C9H5F+ 1 132.037 0.07
132.0442 C3H5FN4O+ 4 132.0442 0.01
132.0886 C5H12N2O2+ 2 132.0893 -5.44
133.0448 C9H6F+ 1 133.0448 -0.13
134.04 C8H5FN+ 1 134.0401 -0.77
134.0596 C3H7FN4O+ 4 134.0598 -1.99
135.0429 C6H5N3O+ 3 135.0427 1.35
135.0479 C8H6FN+ 1 135.0479 0.27
136.0505 C6H6N3O+ 3 136.0505 -0.21
136.0559 C8H7FN+ 1 136.0557 1.19
140.0494 C10H6N+ 3 140.0495 -0.24
141.0447 C9H5N2+ 2 141.0447 -0.52
142.0652 C10H8N+ 3 142.0651 0.23
143.0605 C9H7N2+ 2 143.0604 0.7
145.0651 C10H9O+ 4 145.0648 2.21
145.0759 C9H9N2+ 2 145.076 -0.54
146.0401 C9H5FN+ 1 146.0401 0.13
146.06 C9H8NO+ 4 146.06 -0.27
147.0355 C8H4FN2+ 1 147.0353 1.41
147.0552 C8H7N2O+ 2 147.0553 -0.34
147.0806 C10H11O+ 4 147.0804 1.18
148.0557 C9H7FN+ 1 148.0557 0.16
148.0837 C5H12N2O3+ 1 148.0842 -3.38
152.0506 C8H7FNO+ 3 152.0506 -0.41
155.0603 C10H7N2+ 2 155.0604 -0.44
156.0557 C9H6N3+ 3 156.0556 0.38
157.076 C10H9N2+ 2 157.076 -0.1
158.0401 C10H5FN+ 1 158.0401 0.13
159.0359 C9H4FN2+ 1 159.0353 4
159.0478 C10H6FN+ 1 159.0479 -0.24
159.0553 C9H7N2O+ 2 159.0553 0.18
160.0557 C10H7FN+ 1 160.0557 -0.22
160.0756 C10H10NO+ 4 160.0757 -0.39
161.0402 C10H6FO+ 3 161.0397 2.87
161.0509 C9H6FN2+ 1 161.051 -0.08
163.0665 C9H8FN2+ 1 163.0666 -0.51
164.0502 C9H7FNO+ 3 164.0506 -2.6
165.0447 C11H5N2+ 2 165.0447 -0.43
167.0604 C11H7N2+ 2 167.0604 0.34
168.0555 C10H6N3+ 3 168.0556 -0.44
168.0681 C11H8N2+ 2 168.0682 -0.55
169.076 C11H9N2+ 2 169.076 -0.35
170.0399 C11H5FN+ 1 170.0401 -0.67
171.0482 C11H6FN+ 1 171.0479 1.76
171.0542 C10H7N2O+ 2 171.0553 -6.23
172.0558 C11H7FN+ 1 172.0557 0.44
173.0508 C10H6FN2+ 2 173.051 -0.85
174.0585 C10H7FN2+ 2 174.0588 -1.71
174.0913 C11H12NO+ 4 174.0913 -0.13
175.0666 C10H8FN2+ 1 175.0666 0.15
176.0505 C10H7FNO+ 3 176.0506 -0.41
178.0662 C10H9FNO+ 3 178.0663 -0.11
182.0713 C11H8N3+ 5 182.0713 0.16
183.0793 C11H9N3+ 4 183.0791 0.93
184.0629 C11H8N2O+ 2 184.0631 -1.43
184.0868 C11H10N3+ 5 184.0869 -0.47
185.051 C11H6FN2+ 2 185.051 0.31
185.0704 C11H9N2O+ 2 185.0709 -2.97
186.0587 C11H7FN2+ 2 186.0588 -0.41
187.0665 C11H8FN2+ 2 187.0666 -0.38
188.0617 C10H7FN3+ 4 188.0619 -0.67
189.0458 C10H6FN2O+ 2 189.0459 -0.37
190.0656 C14H8N+ 3 190.0651 2.6
192.0555 C12H6N3+ 5 192.0556 -0.53
192.0817 C11H11FNO+ 3 192.0819 -1.19
193.0637 C12H7N3+ 4 193.0634 1.55
194.0712 C12H8N3+ 5 194.0713 -0.39
195.0554 C12H7N2O+ 2 195.0553 0.68
197.0509 C12H6FN2+ 2 197.051 -0.06
198.046 C11H5FN3+ 4 198.0462 -1.26
198.0586 C12H7FN2+ 2 198.0588 -0.96
201.0459 C11H6FN2O+ 2 201.0459 0.08
203.0615 C11H8FN2O+ 2 203.0615 0.13
204.0567 C10H7FN3O+ 4 204.0568 -0.2
207.056 C10H8FN2O2+ 2 207.0564 -1.94
209.0761 C15H10F+ 1 209.0761 -0.02
211.0541 C12H6FN3+ 4 211.054 0.15
212.0618 C12H7FN3+ 4 212.0619 -0.33
213.0467 C12H6FN2O+ 2 213.0459 4.02
213.0574 C16H7N+ 5 213.0573 0.63
213.0697 C12H8FN3+ 4 213.0697 0.12
214.0774 C12H9FN3+ 4 214.0775 -0.56
216.0807 C16H10N+ 5 216.0808 -0.36
217.0775 C12H10FN2O+ 2 217.0772 1.37
222.0459 C13H5FN3+ 4 222.0462 -1.53
230.0724 C12H9FN3O+ 4 230.0724 0.01
234.0711 C16H9FN+ 2 234.0714 -0.88
235.0792 C16H10FN+ 3 235.0792 0.12
236.0744 C15H9FN2+ 2 236.0744 -0.1
236.0864 C16H11FN+ 4 236.087 -2.38
237.0805 C12H12FNO3+ 5 237.0796 3.89
238.0647 C13H7FN4+ 5 238.0649 -0.8
239.0726 C13H8FN4+ 5 239.0728 -0.84
242.0838 C17H10N2+ 4 242.0838 -0.25
243.0916 C17H11N2+ 4 243.0917 -0.1
257.0833 C13H10FN4O+ 5 257.0833 -0.02
260.0742 C17H9FN2+ 4 260.0744 -0.79
261.0826 C17H10FN2+ 2 261.0823 1.16
262.0902 C17H11FN2+ 2 262.0901 0.42
263.0981 C17H12FN2+ 2 263.0979 0.84
270.1016 C18H12N3+ 5 270.1026 -3.64
273.0821 C18H10FN2+ 4 273.0823 -0.46
288.0932 C18H11FN3+ 4 288.0932 0.18
290.1085 C18H13FN3+ 4 290.1088 -1.16
PK$NUM_PEAK: 162
PK$PEAK: m/z int. rel.int.
50.0151 10592.4 2
51.0229 25761.6 5
52.0183 11057.1 2
53.0022 134959.1 26
53.0386 751389.9 147
54.0339 25939.1 5
55.0179 48677.3 9
57.0135 6506.5 1
64.0181 28428.6 5
66.0337 19244.8 3
67.029 11385.7 2
68.013 8336.1 1
68.9972 5181.7 1
70.0287 10025.8 1
71.024 7905.1 1
77.0385 352988.6 69
78.0463 12221.5 2
81.0335 86748.4 17
81.0447 114108 22
82.0287 23768.8 4
91.0542 356936 70
92.0494 19596.3 3
92.0576 45925.3 9
93.0449 17353.9 3
94.0414 65916.8 12
95.0491 2207359.5 433
97.0448 46981.6 9
103.0543 28103.4 5
104.0495 875025.3 171
105.0447 803347.1 157
106.0402 16329.4 3
107.0291 64560.9 12
109.0397 59141.6 11
109.0448 121380.3 23
109.0647 15231.3 2
115.0542 608204.6 119
116.0495 120477.1 23
116.0621 27352.5 5
117.0573 86640.4 17
117.0654 16503.4 3
118.0399 47609.8 9
118.0651 115431.1 22
119.073 23883.2 4
120.0444 55533.4 10
120.0764 18062.6 3
121.0448 13358.7 2
122.04 162048.7 31
123.0352 18221.1 3
124.0557 34776.1 6
128.0495 181583.3 35
128.062 144505.3 28
129.0447 34074.4 6
129.0573 25395.5 4
129.0654 100887.2 19
129.07 26191.7 5
130.0651 145978.9 28
130.0733 29070.3 5
131.0858 15629.7 3
132.037 46937.3 9
132.0442 28202.8 5
132.0886 6892.7 1
133.0448 5083563 999
134.04 301552.3 59
134.0596 19078.2 3
135.0429 6828.1 1
135.0479 45413 8
136.0505 122906.9 24
136.0559 37421.1 7
140.0494 357218.5 70
141.0447 146503.9 28
142.0652 243026.6 47
143.0605 33074 6
145.0651 27505.6 5
145.0759 7578.5 1
146.0401 43614.3 8
146.06 185701.8 36
147.0355 7945.6 1
147.0552 23399.4 4
147.0806 16076.1 3
148.0557 21532.8 4
148.0837 8336.7 1
152.0506 74590.6 14
155.0603 127790.4 25
156.0557 17882.7 3
157.076 90459.2 17
158.0401 1411801.6 277
159.0359 18691.7 3
159.0478 64433 12
159.0553 62932.8 12
160.0557 815104.8 160
160.0756 192413.9 37
161.0402 29117.7 5
161.0509 262276.6 51
163.0665 28846.7 5
164.0502 22179.8 4
165.0447 61873.9 12
167.0604 112847.9 22
168.0555 47994.9 9
168.0681 207513.5 40
169.076 314515.1 61
170.0399 54448 10
171.0482 25056.2 4
171.0542 23550.1 4
172.0558 10785.7 2
173.0508 48389.6 9
174.0585 5392.8 1
174.0913 5283.1 1
175.0666 6186.6 1
176.0505 68562.9 13
178.0662 101856.9 20
182.0713 24764.6 4
183.0793 14707.3 2
184.0629 7626.4 1
184.0868 13120.8 2
185.051 382943.1 75
185.0704 33925 6
186.0587 568584.7 111
187.0665 609749.8 119
188.0617 702254.2 138
189.0458 15860.2 3
190.0656 14249.9 2
192.0555 17417.9 3
192.0817 12284.1 2
193.0637 9445.4 1
194.0712 41052.5 8
195.0554 13876 2
197.0509 68549.1 13
198.046 21315.9 4
198.0586 7989.7 1
201.0459 5958.4 1
203.0615 68391.2 13
204.0567 14436.3 2
207.056 21868 4
209.0761 11131.4 2
211.0541 29163.9 5
212.0618 401226.3 78
213.0467 42039.1 8
213.0574 20104.7 3
213.0697 132187.5 25
214.0774 115501.9 22
216.0807 14374 2
217.0775 12656.9 2
222.0459 11480.5 2
230.0724 19318.5 3
234.0711 17711.2 3
235.0792 94652.9 18
236.0744 7738.2 1
236.0864 31131.3 6
237.0805 6042.8 1
238.0647 5746.2 1
239.0726 27445.3 5
242.0838 23080.4 4
243.0916 8893.9 1
257.0833 41648 8
260.0742 18288.8 3
261.0826 22731.4 4
262.0902 17979.6 3
263.0981 34053 6
270.1016 8992.9 1
273.0821 7275.9 1
288.0932 22397.5 4
290.1085 74449.7 14
//
