ACCESSION: MSBNK-LCSB-LU034104
RECORD_TITLE: SB281832; 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 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 7996
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7995
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 15.228 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 20395897.625
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: splash10-0f7c-0940000000-0d03f87d381d3ae424e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.1
51.0229 C4H3+ 1 51.0229 -0.19
53.0022 C3HO+ 1 53.0022 -0.32
53.0386 C4H5+ 1 53.0386 -0.47
54.0338 C3H4N+ 1 54.0338 -0.48
55.0178 C3H3O+ 1 55.0178 -0.78
57.0335 C3H5O+ 1 57.0335 -0.11
71.0239 C2H3N2O+ 1 71.024 -1.01
74.0964 C4H12N+ 1 74.0964 -0.59
78.0466 C6H6+ 3 78.0464 1.93
81.0334 C5H5O+ 2 81.0335 -1.09
81.0446 C4H5N2+ 1 81.0447 -1.12
82.0286 C4H4NO+ 1 82.0287 -1.25
91.0542 C7H7+ 3 91.0542 -0.51
92.0494 C6H6N+ 3 92.0495 -1.03
92.0575 C2H8N2O2+ 1 92.058 -5.68
93.0447 C5H5N2+ 2 93.0447 -0.39
95.0491 C6H7O+ 4 95.0491 -0.78
97.0447 C6H6F+ 1 97.0448 -1.44
104.0494 C2H5FN4+ 3 104.0493 0.85
105.0446 C6H5N2+ 2 105.0447 -0.93
109.0396 C5H5N2O+ 2 109.0396 -0.66
109.0446 C7H6F+ 1 109.0448 -1.5
109.0648 C7H9O+ 4 109.0648 -0.22
116.0496 C8H6N+ 3 116.0495 0.89
117.0572 C8H7N+ 3 117.0573 -0.52
117.0651 C4H9N2O2+ 1 117.0659 -6.07
117.0696 C4H8FN3+ 3 117.0697 -0.6
118.0398 C6H4N3+ 3 118.04 -1.27
119.0729 C8H9N+ 3 119.073 -0.82
120.0444 C7H6NO+ 4 120.0444 0.18
120.0763 C3H10N3O2+ 2 120.0768 -4.01
122.04 C7H5FN+ 1 122.0401 -0.59
124.0557 C7H7FN+ 1 124.0557 -0.4
127.05 C5H7N2O2+ 2 127.0502 -1.27
128.0621 C10H8+ 3 128.0621 0.29
129.0573 C9H7N+ 3 129.0573 -0.02
129.0651 C5H9N2O2+ 2 129.0659 -5.64
129.0698 C10H9+ 3 129.0699 -0.28
130.0652 C9H8N+ 3 130.0651 0.59
130.0731 C5H10N2O2+ 2 130.0737 -4.17
131.0855 C10H11+ 3 131.0855 -0.34
132.0441 C3H5FN4O+ 4 132.0442 -0.8
132.0888 C5H12N2O2+ 2 132.0893 -4.17
133.0447 C9H6F+ 1 133.0448 -0.94
134.0398 C8H5FN+ 1 134.0401 -1.57
134.0594 C3H7FN4O+ 4 134.0598 -3.13
135.0425 C6H5N3O+ 3 135.0427 -1.81
135.0479 C8H6FN+ 1 135.0479 0.39
136.0504 C6H6N3O+ 3 136.0505 -1.1
136.0557 C8H7FN+ 1 136.0557 -0.27
141.0447 C9H5N2+ 2 141.0447 -0.09
142.0651 C10H8N+ 3 142.0651 -0.52
143.0604 C9H7N2+ 2 143.0604 0.27
145.0649 C10H9O+ 4 145.0648 1.06
145.0755 C9H9N2+ 2 145.076 -3.38
147.0551 C8H7N2O+ 2 147.0553 -1.58
148.0837 C5H12N2O3+ 1 148.0842 -4
155.06 C10H7N2+ 3 155.0604 -2.31
156.0387 C5H6N3O3+ 2 156.0404 -10.78
156.0681 C10H8N2+ 2 156.0682 -0.42
157.0423 C6H6FN2O2+ 1 157.0408 9.77
157.076 C10H9N2+ 2 157.076 -0.3
158.04 C10H5FN+ 1 158.0401 -0.35
158.0794 C5H10N4O2+ 3 158.0798 -2.44
159.0804 C11H11O+ 4 159.0804 -0.05
160.0556 C10H7FN+ 1 160.0557 -0.6
160.0755 C5H9FN4O+ 4 160.0755 0.19
161.0396 C10H6FO+ 3 161.0397 -1.01
161.0508 C9H6FN2+ 1 161.051 -1.03
163.0664 C9H8FN2+ 1 163.0666 -1.36
167.0603 C11H7N2+ 2 167.0604 -0.57
168.0556 C10H6N3+ 4 168.0556 0.1
168.0679 C11H8N2+ 3 168.0682 -1.73
169.0758 C11H9N2+ 3 169.076 -1.07
171.0551 C10H7N2O+ 2 171.0553 -1.33
172.0557 C11H7FN+ 1 172.0557 -0.09
173.0509 C10H6FN2+ 2 173.051 -0.5
174.0591 C10H7FN2+ 1 174.0588 1.8
174.0912 C6H11FN4O+ 4 174.0911 0.4
175.0666 C10H8FN2+ 1 175.0666 0.24
176.0502 C10H7FNO+ 3 176.0506 -2.31
178.0661 C10H9FNO+ 3 178.0663 -0.88
182.0712 C11H8N3+ 5 182.0713 -0.26
184.0631 C11H8N2O+ 2 184.0631 0.06
184.0868 C11H10N3+ 5 184.0869 -0.47
185.0509 C11H6FN2+ 2 185.051 -0.35
185.0706 C11H9N2O+ 2 185.0709 -1.82
186.0586 C11H7FN2+ 2 186.0588 -0.74
187.0664 C11H8FN2+ 2 187.0666 -0.87
188.0616 C10H7FN3+ 4 188.0619 -1.08
189.0453 C10H6FN2O+ 2 189.0459 -2.96
192.0819 C11H11FNO+ 3 192.0819 -0.23
194.0712 C12H8N3+ 5 194.0713 -0.39
195.055 C12H7N2O+ 2 195.0553 -1.51
197.0508 C12H6FN2+ 2 197.051 -0.76
201.0461 C11H6FN2O+ 2 201.0459 0.92
203.0614 C11H8FN2O+ 2 203.0615 -0.47
204.0566 C10H7FN3O+ 4 204.0568 -0.73
206.0895 C10H12N3O2+ 1 206.0924 -14.13
207.0564 C10H8FN2O2+ 2 207.0564 -0.17
210.0661 C12H8N3O+ 4 210.0662 -0.45
211.0528 C12H6FN3+ 5 211.054 -5.93
212.0618 C12H7FN3+ 4 212.0619 -0.19
212.0811 C12H10N3O+ 3 212.0818 -3.34
213.0464 C12H6FN2O+ 2 213.0459 2.51
213.0578 C16H7N+ 3 213.0573 2.57
213.0694 C12H8FN3+ 4 213.0697 -1.45
214.0772 C12H9FN3+ 4 214.0775 -1.49
215.0611 C12H8FN2O+ 2 215.0615 -1.86
216.0809 C16H10N+ 5 216.0808 0.7
219.0663 C13H7N4+ 5 219.0665 -1.01
222.0457 C13H5FN3+ 5 222.0462 -2.22
230.0722 C12H9FN3O+ 4 230.0724 -0.85
234.0716 C16H9FN+ 3 234.0714 1.21
235.0793 C16H10FN+ 3 235.0792 0.31
236.0869 C16H11FN+ 3 236.087 -0.37
237.0767 C10H10FN4O2+ 4 237.0782 -6.48
239.0725 C13H8FN4+ 6 239.0728 -1.16
240.0565 C13H7FN3O+ 5 240.0568 -1.11
241.0643 C13H8FN3O+ 5 241.0646 -1.33
243.091 C17H11N2+ 5 243.0917 -2.8
257.083 C13H10FN4O+ 5 257.0833 -1.09
261.0816 C17H10FN2+ 4 261.0823 -2.58
262.0896 C17H11FN2+ 4 262.0901 -1.79
263.0977 C17H12FN2+ 4 263.0979 -0.89
264.0929 C16H11FN3+ 5 264.0932 -0.92
270.1019 C18H12N3+ 5 270.1026 -2.63
273.0816 C18H10FN2+ 4 273.0823 -2.36
275.0845 C17H10FN3+ 5 275.0853 -2.86
288.0928 C18H11FN3+ 4 288.0932 -1.09
289.1007 C18H12FN3+ 4 289.101 -1.13
290.1085 C18H13FN3+ 4 290.1088 -1.16
291.1162 C18H14FN3+ 4 291.1166 -1.61
305.1194 C18H14FN4+ 5 305.1197 -1.03
306.1034 C18H13FN3O+ 4 306.1037 -1.04
313.1084 C19H13N4O+ 4 313.1084 -0.11
331.0996 C19H12FN4O+ 4 331.099 2
333.1143 C19H14FN4O+ 4 333.1146 -0.83
359.1296 C21H16FN4O+ 2 359.1303 -1.84
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
50.0151 3835.5 1
51.0229 10833.9 3
53.0022 28011.7 8
53.0386 213590.2 61
54.0338 5822.2 1
55.0178 11240.8 3
57.0335 16847.1 4
71.0239 5633.3 1
74.0964 7498.1 2
78.0466 5163.5 1
81.0334 24818.8 7
81.0446 38860.8 11
82.0286 7555 2
91.0542 79844.7 22
92.0494 5146 1
92.0575 11098.8 3
93.0447 6912.4 1
95.0491 656743.6 188
97.0447 24580.3 7
104.0494 2512677.8 722
105.0446 249922.3 71
109.0396 108796.2 31
109.0446 35395.5 10
109.0648 6294.7 1
116.0496 19057.7 5
117.0572 13228.1 3
117.0651 4706.8 1
117.0696 6128.8 1
118.0398 15723.8 4
119.0729 10929.5 3
120.0444 20218.8 5
120.0763 5299.6 1
122.04 78513.4 22
124.0557 214237.9 61
127.05 9954.3 2
128.0621 12670.7 3
129.0573 7342.9 2
129.0651 8604.9 2
129.0698 13477.3 3
130.0652 30130.7 8
130.0731 14288.1 4
131.0855 79680.1 22
132.0441 5485.2 1
132.0888 66049.6 18
133.0447 762524.9 219
134.0398 24766.8 7
134.0594 4182.1 1
135.0425 8522.2 2
135.0479 4123.2 1
136.0504 41675.7 11
136.0557 47761.9 13
141.0447 7901.6 2
142.0651 143122.9 41
143.0604 33626.6 9
145.0649 10346.2 2
145.0755 17247.9 4
147.0551 32860.7 9
148.0837 13125.1 3
155.06 40061.7 11
156.0387 14345.2 4
156.0681 6268.4 1
157.0423 8960.4 2
157.076 152719.6 43
158.04 101490.9 29
158.0794 25630.5 7
159.0804 40664.7 11
160.0556 1348815 387
160.0755 392410.3 112
161.0396 327132.1 94
161.0508 37060.6 10
163.0664 44457.9 12
167.0603 48815.6 14
168.0556 5225.8 1
168.0679 63171 18
169.0758 1134465.4 326
171.0551 135162.5 38
172.0557 6715.9 1
173.0509 37832.5 10
174.0591 5232 1
174.0912 6303.4 1
175.0666 6159.9 1
176.0502 4659.1 1
178.0661 918281.4 264
182.0712 51092.3 14
184.0631 10169.9 2
184.0868 110266.4 31
185.0509 173478.5 49
185.0706 41042.4 11
186.0586 119971.5 34
187.0664 3474397 999
188.0616 1067275 306
189.0453 6750.2 1
192.0819 40714.3 11
194.0712 52695.3 15
195.055 4771.3 1
197.0508 60734.1 17
201.0461 5297.6 1
203.0614 53346.8 15
204.0566 8323.5 2
206.0895 4798.4 1
207.0564 43840.4 12
210.0661 16391.6 4
211.0528 4174.9 1
212.0618 589870.1 169
212.0811 342186.9 98
213.0464 68188.1 19
213.0578 24997.7 7
213.0694 456595.8 131
214.0772 53204.4 15
215.0611 8489.6 2
216.0809 6092.7 1
219.0663 5810 1
222.0457 8697.5 2
230.0722 641751.4 184
234.0716 6478.6 1
235.0793 20837.7 5
236.0869 69714.8 20
237.0767 20760.6 5
239.0725 265105.7 76
240.0565 445865 128
241.0643 164837.5 47
243.091 16006.8 4
257.083 316986.8 91
261.0816 12820.6 3
262.0896 12436.8 3
263.0977 251158.7 72
264.0929 410640.8 118
270.1019 28796 8
273.0816 22980 6
275.0845 8912.7 2
288.0928 134418 38
289.1007 9793.3 2
290.1085 2634839 757
291.1162 6788.2 1
305.1194 48142.2 13
306.1034 116017.8 33
313.1084 12736.4 3
331.0996 5886.9 1
333.1143 980039.4 281
359.1296 4517.1 1
//
