ACCESSION: MSBNK-LCSB-LU044405
RECORD_TITLE: PharmaGSID_47330; LC-ESI-QFT; MS2; CE: 75; 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 444
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 8944
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8942
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: PharmaGSID_47330
CH$NAME: Unii-gmy695BP6Q
CH$NAME: 3-fluoro-2-[2-fluoro-5-[3-(2-hydroxypropan-2-yl)imidazo[1,2-b][1,2,4]triazin-7-yl]phenyl]benzonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H15F2N5O
CH$EXACT_MASS: 391.1245
CH$SMILES: CC(C)(O)C1=NC2=NC=C(N2N=C1)C1=CC(=C(F)C=C1)C1=C(C=CC=C1F)C#N
CH$IUPAC: InChI=1S/C21H15F2N5O/c1-21(2,29)18-11-26-28-17(10-25-20(28)27-18)12-6-7-15(22)14(8-12)19-13(9-24)4-3-5-16(19)23/h3-8,10-11,29H,1-2H3
CH$LINK: PUBCHEM
CID:9865233
CH$LINK: INCHIKEY
PCZLQMGFNUNVOM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8040925
AC$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 75
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$CHROMATOGRAPHY: RETENTION_TIME 17.091 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 392.1317
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20988088.25
MS$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$SPLASH: splash10-052r-1090000000-60b3934547e4bb4a53f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.48
54.0339 C3H4N+ 1 54.0338 0.93
55.0291 C2H3N2+ 1 55.0291 0.97
55.0417 C3H5N+ 1 55.0417 1.06
55.0543 C4H7+ 1 55.0542 0.94
56.0369 C2H4N2+ 1 56.0369 0.56
56.0495 C3H6N+ 1 56.0495 0.99
58.0651 C3H8N+ 1 58.0651 0.08
59.0492 C3H7O+ 1 59.0491 0.65
66.0338 C4H4N+ 1 66.0338 0.25
67.0291 C3H3N2+ 1 67.0291 0.23
67.0416 C4H5N+ 1 67.0417 -0.04
68.0131 C3H2NO+ 1 68.0131 0.26
68.037 C3H4N2+ 1 68.0369 1.18
68.0495 C4H6N+ 1 68.0495 0.25
69.0335 C4H5O+ 1 69.0335 -0.5
69.0448 C3H5N2+ 1 69.0447 0.46
69.0573 C4H7N+ 1 69.0573 0.64
70.0651 C4H8N+ 1 70.0651 0.16
80.0495 C5H6N+ 3 80.0495 -0.07
81.0448 C4H5N2+ 2 81.0447 0.67
82.0526 C4H6N2+ 2 82.0525 0.27
83.0604 C4H7N2+ 2 83.0604 0.4
84.0446 C4H6NO+ 1 84.0444 2.71
95.024 C4H3N2O+ 2 95.024 0.48
95.0604 C5H7N2+ 3 95.0604 0.23
96.0444 C5H6NO+ 3 96.0444 -0.32
96.0557 C4H6N3+ 3 96.0556 0.52
97.0397 C4H5N2O+ 2 97.0396 0.92
98.0475 C4H6N2O+ 2 98.0475 0.56
108.0558 C5H6N3+ 3 108.0556 1.43
111.0555 C5H7N2O+ 3 111.0553 1.55
123.0553 C6H7N2O+ 3 123.0553 -0.08
125.0349 C3H3N5O+ 1 125.0332 13.23
126.0424 C3H4N5O+ 1 126.041 11.1
126.0663 C5H8N3O+ 1 126.0662 0.82
134.0404 C8H5FN+ 3 134.0401 2.3
181.0449 C13H6F+ 3 181.0448 0.38
183.0607 C13H8F+ 3 183.0605 1.41
188.0427 C12H6F2+ 1 188.0432 -2.71
188.0498 C14H6N+ 4 188.0495 1.85
195.0479 C13H6FN+ 3 195.0479 -0.13
196.0558 C13H7FN+ 3 196.0557 0.36
200.0431 C13H6F2+ 1 200.0432 -0.44
201.0512 C13H7F2+ 1 201.051 0.88
203.0542 C12H7F2N+ 1 203.0541 0.63
204.0378 C12H6F2O+ 3 204.0381 -1.41
208.0559 C14H7FN+ 3 208.0557 0.7
212.0421 C14H6F2+ 1 212.0432 -5.45
212.0518 C13H7FNO+ 4 212.0506 5.44
213.0384 C13H5F2N+ 1 213.0385 -0.38
214.0463 C13H6F2N+ 1 214.0463 -0.14
215.0539 C13H7F2N+ 1 215.0541 -0.75
216.0611 C13H8F2N+ 1 216.0619 -4.04
219.047 C10H5F2N4+ 3 219.0477 -2.9
220.0558 C15H7FN+ 3 220.0557 0.25
221.0511 C14H6FN2+ 3 221.051 0.84
222.0581 C9H6F2N5+ 3 222.0586 -1.95
223.0669 C14H8FN2+ 3 223.0666 1.43
225.0506 C15H7F2+ 1 225.051 -1.79
226.0464 C14H6F2N+ 1 226.0463 0.69
227.0542 C14H7F2N+ 1 227.0541 0.44
228.0504 C13H6F2N2+ 1 228.0494 4.62
228.062 C14H8F2N+ 1 228.0619 0.13
233.0512 C15H6FN2+ 3 233.051 1.2
233.0712 C15H9N2O+ 3 233.0709 1.01
234.059 C15H7FN2+ 3 234.0588 1.02
235.0667 C15H8FN2+ 3 235.0666 0.59
236.0621 C19H8+ 4 236.0621 0.1
237.0377 C15H5F2N+ 1 237.0385 -3.03
238.0464 C15H6F2N+ 1 238.0463 0.4
239.0542 C15H7F2N+ 1 239.0541 0.49
240.0492 C14H6F2N2+ 1 240.0494 -0.56
240.0626 C15H8F2N+ 1 240.0619 2.86
241.0572 C14H7F2N2+ 1 241.0572 0.04
242.0414 C14H6F2NO+ 3 242.0412 0.9
243.073 C14H9F2N2+ 1 243.0728 0.52
244.0572 C14H8F2NO+ 3 244.0568 1.57
247.0519 C15H6FN3+ 5 247.054 -8.56
247.0665 C16H8FN2+ 3 247.0666 -0.36
248.0613 C15H7FN3+ 4 248.0619 -2.29
251.0418 C15H5F2N2+ 1 251.0415 1.09
251.062 C15H8FN2O+ 4 251.0615 2.02
252.0494 C15H6F2N2+ 1 252.0494 0.14
252.0623 C16H8F2N+ 1 252.0619 1.28
253.0573 C15H7F2N2+ 1 253.0572 0.4
253.0711 C16H9F2N+ 1 253.0698 5.4
254.043 C15H6F2NO+ 4 254.0412 7.05
254.0651 C15H8F2N2+ 1 254.065 0.42
255.0729 C15H9F2N2+ 1 255.0728 0.44
256.0569 C15H8F2NO+ 3 256.0568 0.36
258.0728 C15H10F2NO+ 3 258.0725 1.35
259.0539 C16H6FN3+ 4 259.054 -0.62
259.0676 C14H9F2N2O+ 3 259.0677 -0.45
260.0751 C14H10F2N2O+ 3 260.0756 -1.9
261.0698 C16H8FN3+ 4 261.0697 0.36
263.061 C11H7F2N5O+ 4 263.0613 -1.26
264.0493 C16H6F2N2+ 1 264.0494 -0.21
265.0571 C16H7F2N2+ 1 265.0572 -0.25
266.0517 C15H6F2N3+ 3 266.0524 -2.69
267.0732 C16H9F2N2+ 1 267.0728 1.5
268.0677 C15H8F2N3+ 3 268.0681 -1.49
269.0522 C15H7F2N2O+ 3 269.0521 0.42
269.0759 C15H9F2N3+ 3 269.0759 -0.05
270.0706 C14H8F2N4+ 3 270.0712 -2.11
271.044 C18H6FNO+ 4 271.0428 4.58
273.0833 C15H11F2N2O+ 3 273.0834 -0.4
278.0649 C17H8F2N2+ 1 278.065 -0.51
279.0567 C16H7F2N3+ 5 279.0603 -12.9
279.0743 C17H9F2N2+ 1 279.0728 5.25
280.0681 C16H8F2N3+ 3 280.0681 0.08
281.0517 C16H7F2N2O+ 3 281.0521 -1.24
281.0756 C16H9F2N3+ 3 281.0759 -1.15
281.0901 C17H11F2N2+ 1 281.0885 5.78
282.0841 C21H11F+ 3 282.0839 0.48
283.0982 C18H11N4+ 3 283.0978 1.33
286.0645 C17H7FN4+ 3 286.0649 -1.44
287.0729 C17H8FN4+ 3 287.0728 0.54
290.0528 C17H6F2N3+ 2 290.0524 1.18
293.0911 C18H11F2N2+ 2 293.0885 8.96
294.0843 C17H10F2N3+ 2 294.0837 1.84
295.0784 C16H9F2N4+ 3 295.079 -1.81
295.0944 C19H13F2O+ 3 295.0929 5.21
296.0629 C16H8F2N3O+ 3 296.063 -0.38
296.0866 C16H10F2N4+ 3 296.0868 -0.6
296.1031 C19H14F2O+ 5 296.1007 8.15
301.0881 C18H10FN4+ 3 301.0884 -1
307.0791 C17H9F2N4+ 2 307.079 0.42
309.0942 C17H11F2N4+ 3 309.0946 -1.33
321.0949 C18H11F2N4+ 2 321.0946 0.97
323.1106 C18H13F2N4+ 2 323.1103 1.09
331.0782 C19H9F2N4+ 2 331.079 -2.25
333.0935 C19H11F2N4+ 2 333.0946 -3.31
337.1262 C19H15F2N4+ 1 337.1259 0.86
347.11 C20H13F2N4+ 1 347.1103 -0.9
348.1058 C19H12F2N5+ 2 348.1055 0.92
349.0897 C19H11F2N4O+ 1 349.0895 0.38
358.0907 C20H10F2N5+ 1 358.0899 2.28
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
53.0023 26886.7 5
54.0339 97123.8 18
55.0291 19336.7 3
55.0417 85420.4 16
55.0543 5405.1 1
56.0369 54395.4 10
56.0495 49853.6 9
58.0651 5775.5 1
59.0492 384925.2 74
66.0338 13321.5 2
67.0291 55807.9 10
67.0416 8648.9 1
68.0131 48836.1 9
68.037 14027.7 2
68.0495 134981.3 25
69.0335 69789.5 13
69.0448 46764.3 9
69.0573 5936.2 1
70.0651 28397.9 5
80.0495 11444.1 2
81.0448 104378.6 20
82.0526 46158.2 8
83.0604 102154.1 19
84.0446 5599.5 1
95.024 122903.1 23
95.0604 8693.2 1
96.0444 23040 4
96.0557 68799.7 13
97.0397 202894.2 39
98.0475 432009.3 83
108.0558 28065.5 5
111.0555 16849.2 3
123.0553 6709.9 1
125.0349 25383.6 4
126.0424 43250.6 8
126.0663 37523.5 7
134.0404 8554 1
181.0449 10947.7 2
183.0607 7275.5 1
188.0427 12913.7 2
188.0498 15392.5 2
195.0479 15576.5 2
196.0558 18799.8 3
200.0431 7452.5 1
201.0512 876729.5 168
203.0542 6824.5 1
204.0378 20717.4 3
208.0559 1306357.6 251
212.0421 71947 13
212.0518 12927.5 2
213.0384 33584 6
214.0463 11169.3 2
215.0539 81422.3 15
216.0611 67223.4 12
219.047 47746.3 9
220.0558 25447.7 4
221.0511 45829.3 8
222.0581 7049 1
223.0669 29049.3 5
225.0506 8354.5 1
226.0464 459328.2 88
227.0542 131275.3 25
228.0504 35610.8 6
228.062 666127.1 128
233.0512 116181 22
233.0712 60183.9 11
234.059 404825.1 77
235.0667 439966 84
236.0621 15488.7 2
237.0377 25778.4 4
238.0464 72248.7 13
239.0542 5189768.5 999
240.0492 6677.9 1
240.0626 75267 14
241.0572 250475.5 48
242.0414 37913.9 7
243.073 314139.1 60
244.0572 40275.3 7
247.0519 6024.4 1
247.0665 6399.2 1
248.0613 8716.7 1
251.0418 9320.3 1
251.062 8753.9 1
252.0494 16164.3 3
252.0623 35698.3 6
253.0573 202519.8 38
253.0711 21621.7 4
254.043 38649.4 7
254.0651 435451.9 83
255.0729 1208131.9 232
256.0569 745732.6 143
258.0728 28038.8 5
259.0539 20843.7 4
259.0676 13770.2 2
260.0751 8675.7 1
261.0698 11544.1 2
263.061 12854.6 2
264.0493 8729.6 1
265.0571 80732.6 15
266.0517 20370.8 3
267.0732 42754.5 8
268.0677 55761.6 10
269.0522 15776 3
269.0759 16328.6 3
270.0706 6738.4 1
271.044 381167.3 73
273.0833 16790.6 3
278.0649 17481.8 3
279.0567 17208.3 3
279.0743 36581.9 7
280.0681 672034.4 129
281.0517 37092.3 7
281.0756 69487.6 13
281.0901 6124.9 1
282.0841 39426.4 7
283.0982 18298.1 3
286.0645 26372.1 5
287.0729 70196.4 13
290.0528 11127.1 2
293.0911 5410.3 1
294.0843 50317.6 9
295.0784 16607.9 3
295.0944 18330.1 3
296.0629 12634.1 2
296.0866 37780 7
296.1031 7343.1 1
301.0881 23975.1 4
307.0791 407372.7 78
309.0942 5205.8 1
321.0949 138238 26
323.1106 24344.2 4
331.0782 15907.8 3
333.0935 7782.7 1
337.1262 17895.9 3
347.11 10528.8 2
348.1058 49968.1 9
349.0897 8474.5 1
358.0907 7038.7 1
//
