ACCESSION: MSBNK-LCSB-LU044406
RECORD_TITLE: PharmaGSID_47330; 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 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 8922
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8921
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.091 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 19265855.75
MS$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$SPLASH: splash10-052r-1090000000-636e545c7bd642e14a66
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 1.4
53.0023 C3HO+ 1 53.0022 1.27
53.0386 C4H5+ 1 53.0386 1.18
54.0338 C3H4N+ 1 54.0338 -0.06
55.029 C2H3N2+ 1 55.0291 -0.55
55.0417 C3H5N+ 1 55.0417 0.23
56.0369 C2H4N2+ 1 56.0369 0.09
56.0495 C3H6N+ 1 56.0495 -0.1
58.0651 C3H8N+ 1 58.0651 -0.19
59.0491 C3H7O+ 1 59.0491 -0.19
66.0338 C4H4N+ 1 66.0338 0.02
67.029 C3H3N2+ 1 67.0291 -0.79
67.0415 C4H5N+ 1 67.0417 -2.65
68.013 C3H2NO+ 1 68.0131 -0.98
68.0368 C3H4N2+ 1 68.0369 -1.28
68.0494 C4H6N+ 1 68.0495 -0.76
69.0334 C4H5O+ 1 69.0335 -1.05
69.0446 C3H5N2+ 1 69.0447 -1.09
70.0651 C4H8N+ 1 70.0651 -0.06
80.0495 C5H6N+ 3 80.0495 0.22
81.0447 C4H5N2+ 2 81.0447 0.01
82.0526 C4H6N2+ 2 82.0525 0.36
83.0603 C4H7N2+ 2 83.0604 -0.51
93.045 C5H5N2+ 3 93.0447 3.38
95.024 C4H3N2O+ 2 95.024 -0.16
96.0445 C5H6NO+ 2 96.0444 1.27
96.0555 C4H6N3+ 3 96.0556 -0.83
97.0396 C4H5N2O+ 2 97.0396 0.06
98.0475 C4H6N2O+ 2 98.0475 -0.06
108.0557 C5H6N3+ 3 108.0556 0.44
111.0554 C5H7N2O+ 3 111.0553 0.59
125.0348 C3H3N5O+ 1 125.0332 12.93
126.0425 C3H4N5O+ 1 126.041 12
126.0663 C5H8N3O+ 1 126.0662 0.88
134.0403 C8H5FN+ 3 134.0401 1.62
135.0478 C8H6FN+ 3 135.0479 -0.4
181.0447 C13H6F+ 3 181.0448 -0.55
183.0604 C13H8F+ 3 183.0605 -0.09
187.0555 C12H8FO+ 4 187.0554 0.61
188.043 C12H6F2+ 1 188.0432 -1.01
188.0498 C14H6N+ 4 188.0495 1.53
195.0481 C13H6FN+ 3 195.0479 1.12
196.0557 C13H7FN+ 3 196.0557 -0.1
200.0427 C13H6F2+ 1 200.0432 -2.43
201.0511 C13H7F2+ 1 201.051 0.12
203.0542 C12H7F2N+ 1 203.0541 0.48
204.0381 C12H6F2O+ 3 204.0381 -0.07
206.0403 C14H5FN+ 3 206.0401 0.96
208.0557 C14H7FN+ 3 208.0557 -0.1
212.0428 C14H6F2+ 1 212.0432 -2.07
213.0383 C13H5F2N+ 1 213.0385 -0.73
214.0463 C13H6F2N+ 1 214.0463 -0.14
216.0611 C13H8F2N+ 1 216.0619 -4.04
219.0476 C10H5F2N4+ 3 219.0477 -0.46
220.0557 C15H7FN+ 3 220.0557 -0.02
221.051 C14H6FN2+ 3 221.051 0.01
222.0583 C9H6F2N5+ 3 222.0586 -1.4
223.0666 C14H8FN2+ 3 223.0666 -0.08
225.0498 C15H7F2+ 1 225.051 -5.45
226.0463 C14H6F2N+ 1 226.0463 -0.06
227.054 C14H7F2N+ 1 227.0541 -0.64
228.0493 C13H6F2N2+ 1 228.0494 -0.06
228.0618 C14H8F2N+ 1 228.0619 -0.74
229.0698 C14H9F2N+ 1 229.0698 0.08
233.051 C15H6FN2+ 3 233.051 0.09
233.071 C15H9N2O+ 3 233.0709 0.16
234.0588 C15H7FN2+ 3 234.0588 0.11
235.0666 C15H8FN2+ 3 235.0666 0.2
236.0622 C19H8+ 4 236.0621 0.68
237.0382 C15H5F2N+ 1 237.0385 -1.1
238.0464 C15H6F2N+ 1 238.0463 0.47
239.054 C15H7F2N+ 1 239.0541 -0.28
240.049 C14H6F2N2+ 1 240.0494 -1.38
240.0625 C15H8F2N+ 1 240.0619 2.23
241.057 C14H7F2N2+ 1 241.0572 -0.6
242.0411 C14H6F2NO+ 3 242.0412 -0.3
242.0647 C14H8F2N2+ 1 242.065 -1.2
243.073 C14H9F2N2+ 1 243.0728 0.52
247.0533 C15H6FN3+ 4 247.054 -2.88
247.0667 C16H8FN2+ 3 247.0666 0.38
248.0619 C15H7FN3+ 4 248.0619 0.11
251.0412 C15H5F2N2+ 1 251.0415 -1.46
251.0623 C15H8FN2O+ 4 251.0615 3.29
252.0491 C15H6F2N2+ 1 252.0494 -1.01
252.0621 C16H8F2N+ 1 252.0619 0.8
253.0571 C15H7F2N2+ 1 253.0572 -0.26
253.0711 C16H9F2N+ 1 253.0698 5.34
254.043 C15H6F2NO+ 4 254.0412 7.29
254.0649 C15H8F2N2+ 1 254.065 -0.24
255.0728 C15H9F2N2+ 1 255.0728 -0.22
256.0568 C15H8F2NO+ 3 256.0568 -0.35
258.073 C15H10F2NO+ 3 258.0725 1.94
259.0538 C16H6FN3+ 4 259.054 -0.86
259.0673 C14H9F2N2O+ 3 259.0677 -1.87
260.0619 C16H7FN3+ 4 260.0619 0.16
260.0752 C14H10F2N2O+ 3 260.0756 -1.31
261.0694 C16H8FN3+ 4 261.0697 -1.16
263.0613 C11H7F2N5O+ 4 263.0613 -0.1
264.0504 C16H6F2N2+ 1 264.0494 3.95
265.0566 C16H7F2N2+ 1 265.0572 -2.32
266.0523 C15H6F2N3+ 3 266.0524 -0.51
267.0736 C16H9F2N2+ 1 267.0728 2.87
268.0675 C15H8F2N3+ 3 268.0681 -2.29
271.0439 C18H6FNO+ 4 271.0428 4.13
271.0678 C15H9F2N2O+ 3 271.0677 0.12
273.083 C15H11F2N2O+ 3 273.0834 -1.52
274.077 C17H9FN3+ 3 274.0775 -1.94
277.0565 C17H7F2N2+ 1 277.0572 -2.57
278.0656 C17H8F2N2+ 1 278.065 2.23
279.0587 C16H7F2N3+ 5 279.0603 -5.57
279.0736 C17H9F2N2+ 1 279.0728 2.84
280.0679 C16H8F2N3+ 3 280.0681 -0.47
281.0522 C16H7F2N2O+ 3 281.0521 0.5
281.0756 C16H9F2N3+ 3 281.0759 -1.26
283.098 C18H11N4+ 3 283.0978 0.79
286.065 C17H7FN4+ 3 286.0649 0.37
287.073 C17H8FN4+ 3 287.0728 0.97
293.0765 C17H9F2N3+ 2 293.0759 2.2
294.0835 C17H10F2N3+ 2 294.0837 -0.65
295.0784 C16H9F2N4+ 4 295.079 -2.12
301.0888 C18H10FN4+ 3 301.0884 1.43
307.079 C17H9F2N4+ 2 307.079 0.22
348.106 C19H12F2N5+ 2 348.1055 1.27
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
52.0182 5723.9 1
53.0023 29387.8 7
53.0386 8086.9 2
54.0338 177164.4 43
55.029 18537.1 4
55.0417 146284.3 36
56.0369 36404 9
56.0495 50312.3 12
58.0651 4110.8 1
59.0491 413539.6 102
66.0338 17411.4 4
67.029 64296.3 15
67.0415 7156 1
68.013 78350.1 19
68.0368 23456.7 5
68.0494 45895.8 11
69.0334 49342.7 12
69.0446 37038.3 9
70.0651 18988.1 4
80.0495 6388.8 1
81.0447 124330 30
82.0526 37588.8 9
83.0603 69566.2 17
93.045 4725.5 1
95.024 136840.9 33
96.0445 10193.2 2
96.0555 35985.6 8
97.0396 135302.5 33
98.0475 259699.6 64
108.0557 19180.1 4
111.0554 6882.1 1
125.0348 5099.8 1
126.0425 18712 4
126.0663 7359.7 1
134.0403 8748.7 2
135.0478 69183.5 17
181.0447 86735.7 21
183.0604 14138.1 3
187.0555 23495.7 5
188.043 72534.4 17
188.0498 75427 18
195.0481 49972.9 12
196.0557 34834.1 8
200.0427 18760.3 4
201.0511 1413871 350
203.0542 13374.5 3
204.0381 73155.3 18
206.0403 53901.4 13
208.0557 1669217.9 413
212.0428 510380.4 126
213.0383 210225.4 52
214.0463 18017.2 4
216.0611 60975.9 15
219.0476 294863.2 73
220.0557 61573.3 15
221.051 68083.2 16
222.0583 5695.5 1
223.0666 48640.5 12
225.0498 11836.4 2
226.0463 800311.2 198
227.054 220006.2 54
228.0493 54363.7 13
228.0618 328230 81
229.0698 5938.9 1
233.051 218780.7 54
233.071 43963.4 10
234.0588 562611.1 139
235.0666 195394.7 48
236.0622 16899.2 4
237.0382 111565.1 27
238.0464 250528.7 62
239.054 4032888 999
240.049 14154.2 3
240.0625 83911.5 20
241.057 242347.7 60
242.0411 10878.2 2
242.0647 9859.8 2
243.073 116771.8 28
247.0533 5093.7 1
247.0667 11458 2
248.0619 9036 2
251.0412 19268.8 4
251.0623 11219.8 2
252.0491 37069.6 9
252.0621 25809.2 6
253.0571 174617.3 43
253.0711 12526 3
254.043 20288.3 5
254.0649 288753.7 71
255.0728 242912.4 60
256.0568 1009139.1 249
258.073 21786.2 5
259.0538 49773.9 12
259.0673 10167.9 2
260.0619 26155.4 6
260.0752 10273.6 2
261.0694 12654.4 3
263.0613 8896.4 2
264.0504 13410.7 3
265.0566 35099.4 8
266.0523 12063.7 2
267.0736 33430.7 8
268.0675 23416.8 5
271.0439 101465.9 25
271.0678 6400.6 1
273.083 8396.7 2
274.077 5127.7 1
277.0565 6990 1
278.0656 12342.6 3
279.0587 23468.2 5
279.0736 12775.8 3
280.0679 302295 74
281.0522 33093.1 8
281.0756 12158.6 3
283.098 7084.5 1
286.065 33387.2 8
287.073 23138.5 5
293.0765 5087.6 1
294.0835 17474.9 4
295.0784 6000.6 1
301.0888 8068.8 1
307.079 45052.8 11
348.106 7990.7 1
//
