ACCESSION: MSBNK-LCSB-LU044404
RECORD_TITLE: PharmaGSID_47330; 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 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 8967
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8965
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.091 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 20737991.75
MS$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$SPLASH: splash10-052r-1092000000-c750b0c7e83a09eec6b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.03
54.0338 C3H4N+ 1 54.0338 0.08
55.029 C2H3N2+ 1 55.0291 -0.55
55.0416 C3H5N+ 1 55.0417 -0.12
56.0369 C2H4N2+ 1 56.0369 0.09
56.0494 C3H6N+ 1 56.0495 -0.92
58.0651 C3H8N+ 1 58.0651 -0.32
59.0491 C3H7O+ 1 59.0491 -0.64
66.0337 C4H4N+ 1 66.0338 -1.71
67.0291 C3H3N2+ 1 67.0291 0.12
67.0415 C4H5N+ 1 67.0417 -1.52
68.0494 C4H6N+ 1 68.0495 -0.65
69.0334 C4H5O+ 1 69.0335 -1.05
69.0446 C3H5N2+ 1 69.0447 -1.2
69.0574 C4H7N+ 1 69.0573 1.19
70.0651 C4H8N+ 1 70.0651 -0.82
81.0447 C4H5N2+ 2 81.0447 -0.46
82.0525 C4H6N2+ 2 82.0525 -0.29
83.0603 C4H7N2+ 2 83.0604 -0.97
84.0444 C4H6NO+ 1 84.0444 0.53
86.0599 C4H8NO+ 2 86.06 -1.29
95.0239 C4H3N2O+ 2 95.024 -0.48
95.0605 C5H7N2+ 3 95.0604 0.79
96.0556 C4H6N3+ 3 96.0556 -0.43
97.0396 C4H5N2O+ 2 97.0396 -0.02
97.0634 C4H7N3+ 3 97.0634 -0.24
97.076 C5H9N2+ 3 97.076 -0.5
98.0474 C4H6N2O+ 2 98.0475 -0.22
98.0599 FH7N4O+ 3 98.0598 0.78
108.0556 C5H6N3+ 3 108.0556 0.02
110.0711 C5H8N3+ 3 110.0713 -1.15
111.0552 C5H7N2O+ 3 111.0553 -0.51
125.0345 C3H3N5O+ 1 125.0332 10.36
126.0424 C3H4N5O+ 1 126.041 10.49
126.0662 C5H8N3O+ 1 126.0662 -0.27
135.0479 C8H6FN+ 3 135.0479 -0.18
201.051 C13H7F2+ 1 201.051 -0.26
208.0556 C14H7FN+ 3 208.0557 -0.32
212.0518 C13H7FNO+ 4 212.0506 5.44
215.053 C13H7F2N+ 1 215.0541 -4.93
216.0618 C13H8F2N+ 1 216.0619 -0.58
223.0662 C9H7F2N5+ 3 223.0664 -1.1
226.0462 C14H6F2N+ 1 226.0463 -0.46
227.0542 C14H7F2N+ 1 227.0541 0.24
228.0618 C14H8F2N+ 1 228.0619 -0.48
229.0697 C14H9F2N+ 1 229.0698 -0.45
233.0709 C15H9N2O+ 3 233.0709 -0.23
234.0589 C15H7FN2+ 3 234.0588 0.37
235.0666 C15H8FN2+ 3 235.0666 -0.06
238.0466 C15H6F2N+ 1 238.0463 1.37
239.054 C15H7F2N+ 1 239.0541 -0.4
240.0494 C14H6F2N2+ 1 240.0494 0.27
240.062 C15H8F2N+ 1 240.0619 0.26
241.0571 C14H7F2N2+ 1 241.0572 -0.47
242.0409 C14H6F2NO+ 3 242.0412 -1.12
243.0727 C14H9F2N2+ 1 243.0728 -0.55
244.0569 C14H8F2NO+ 3 244.0568 0.19
251.0652 C15H8FN2O+ 2 251.0615 14.47
252.0492 C15H6F2N2+ 1 252.0494 -0.65
252.062 C16H8F2N+ 1 252.0619 0.19
253.057 C15H7F2N2+ 1 253.0572 -0.8
253.0709 C16H9F2N+ 1 253.0698 4.61
254.0426 C15H6F2NO+ 4 254.0412 5.37
254.0648 C15H8F2N2+ 1 254.065 -0.78
254.0776 C16H10F2N+ 1 254.0776 0.23
255.0727 C15H9F2N2+ 1 255.0728 -0.52
256.0566 C15H8F2NO+ 3 256.0568 -0.83
256.0789 C15H10F2N2+ 3 256.0807 -6.69
258.0725 C15H10F2NO+ 3 258.0725 0.17
259.0674 C14H9F2N2O+ 3 259.0677 -1.39
260.0614 C16H7FN3+ 4 260.0619 -1.72
261.0689 C16H8FN3+ 4 261.0697 -3.03
264.0484 C16H6F2N2+ 1 264.0494 -3.45
265.0569 C16H7F2N2+ 1 265.0572 -0.94
266.052 C15H6F2N3+ 3 266.0524 -1.77
266.0779 C17H10F2N+ 1 266.0776 1.31
267.0734 C16H9F2N2+ 1 267.0728 2.3
268.068 C15H8F2N3+ 3 268.0681 -0.47
269.0518 C15H7F2N2O+ 3 269.0521 -1.05
269.0747 C15H9F2N3+ 5 269.0759 -4.36
269.0886 C16H11F2N2+ 1 269.0885 0.51
270.0691 C14H8F2N4+ 4 270.0712 -7.76
271.0437 C18H6FNO+ 4 271.0428 3.46
278.0638 C17H8F2N2+ 3 278.065 -4.36
279.0603 C16H7F2N3+ 3 279.0603 0.23
279.0735 C17H9F2N2+ 1 279.0728 2.4
280.0678 C16H8F2N3+ 3 280.0681 -1.12
281.0521 C16H7F2N2O+ 3 281.0521 0.17
281.0748 C16H9F2N3+ 5 281.0759 -4.09
281.0882 C17H11F2N2+ 1 281.0885 -1.06
282.0836 C16H10F2N3+ 3 282.0837 -0.43
283.0974 C18H11N4+ 3 283.0978 -1.48
286.0646 C17H7FN4+ 3 286.0649 -1.02
287.0727 C17H8FN4+ 3 287.0728 -0.31
290.053 C17H6F2N3+ 2 290.0524 2.02
293.0885 C18H11F2N2+ 1 293.0885 0.21
294.085 C19H12F2O+ 2 294.0851 -0.13
295.0777 C16H9F2N4+ 4 295.079 -4.19
295.0922 C19H13F2O+ 2 295.0929 -2.23
295.1054 C18H13F2N2+ 1 295.1041 4.38
296.0628 C16H8F2N3O+ 3 296.063 -0.69
296.0862 C16H10F2N4+ 4 296.0868 -1.94
296.1006 C19H14F2O+ 2 296.1007 -0.4
297.0709 C16H9F2N3O+ 3 297.0708 0.21
297.0943 C16H11F2N4+ 3 297.0946 -1.25
298.0785 C16H10F2N3O+ 3 298.0786 -0.45
301.0886 C18H10FN4+ 3 301.0884 0.72
303.1036 C18H12FN4+ 3 303.1041 -1.47
305.0865 C19H11F2N2+ 3 305.0885 -6.53
306.0836 C18H10F2N3+ 2 306.0837 -0.45
307.0789 C17H9F2N4+ 2 307.079 -0.38
309.0947 C17H11F2N4+ 2 309.0946 0.25
320.1001 C21H14F2O+ 2 320.1007 -1.86
321.0946 C18H11F2N4+ 2 321.0946 -0.17
322.0793 C18H10F2N3O+ 2 322.0786 2.09
322.1019 C18H12F2N4+ 3 322.1025 -1.82
323.1109 C18H13F2N4+ 2 323.1103 1.94
329.0846 C19H10FN4O+ 2 329.0833 4.02
330.0827 C20H10F2N3+ 2 330.0837 -3.16
331.078 C19H9F2N4+ 2 331.079 -2.99
332.0862 C19H10F2N4+ 2 332.0868 -1.82
333.0945 C19H11F2N4+ 2 333.0946 -0.38
334.0897 C18H10F2N5+ 3 334.0899 -0.49
335.0976 C18H11F2N5+ 3 335.0977 -0.16
337.1258 C19H15F2N4+ 1 337.1259 -0.32
338.1096 C19H14F2N3O+ 1 338.1099 -0.97
347.1101 C20H13F2N4+ 1 347.1103 -0.37
348.1058 C19H12F2N5+ 2 348.1055 0.74
349.0893 C19H11F2N4O+ 1 349.0895 -0.76
350.1199 C19H14F2N5+ 2 350.1212 -3.6
358.0887 C20H10F2N5+ 1 358.0899 -3.26
360.105 C20H12F2N5+ 1 360.1055 -1.36
365.1208 C20H15F2N4O+ 1 365.1208 -0.06
377.107 C20H13F2N5O+ 1 377.1083 -3.35
PK$NUM_PEAK: 134
PK$PEAK: m/z int. rel.int.
53.0022 25678.4 5
54.0338 61140.8 13
55.029 15058.5 3
55.0416 62896.1 13
56.0369 54975.7 11
56.0494 27090.9 5
58.0651 11502.2 2
59.0491 316625.1 67
66.0337 6208.1 1
67.0291 17376.2 3
67.0415 6658.9 1
68.0494 387696.2 82
69.0334 126679.6 26
69.0446 42200.1 8
69.0574 7379 1
70.0651 49945.6 10
81.0447 64181.3 13
82.0525 42536.5 9
83.0603 142526.9 30
84.0444 11696.4 2
86.0599 8220.1 1
95.0239 71333.4 15
95.0605 9484.2 2
96.0556 118459.1 25
97.0396 257604.8 54
97.0634 27115.1 5
97.076 17915.5 3
98.0474 520938.4 110
98.0599 45316.9 9
108.0556 41464 8
110.0711 7070.3 1
111.0552 39748.5 8
125.0345 37178 7
126.0424 73710.6 15
126.0662 65940.7 14
135.0479 8837.1 1
201.051 209379.6 44
208.0556 432524.9 92
212.0518 7550 1
215.053 121914.6 25
216.0618 54984.3 11
223.0662 16793.6 3
226.0462 156909.9 33
227.0542 26552.6 5
228.0618 533153.5 113
229.0697 7127.6 1
233.0709 26977.5 5
234.0589 107918.1 22
235.0666 365075.1 77
238.0466 13328.4 2
239.054 4692106 999
240.0494 6546.2 1
240.062 65468.8 13
241.0571 198926.8 42
242.0409 37809.5 8
243.0727 421257.1 89
244.0569 35797.7 7
251.0652 4920.5 1
252.0492 8229.6 1
252.062 22451.2 4
253.057 157855.9 33
253.0709 14564 3
254.0426 29186.1 6
254.0648 272898.3 58
254.0776 26034.7 5
255.0727 2939289.5 625
256.0566 433643.6 92
256.0789 42682.4 9
258.0725 20195.4 4
259.0674 13780.2 2
260.0614 17445.1 3
261.0689 8399.2 1
264.0484 5101.2 1
265.0569 74290.8 15
266.052 10542.8 2
266.0779 6588.2 1
267.0734 19622.6 4
268.068 73979.8 15
269.0518 29539.9 6
269.0747 26912 5
269.0886 12245.4 2
270.0691 6093.5 1
271.0437 505557.2 107
278.0638 5501.6 1
279.0603 8218.3 1
279.0735 66078.8 14
280.0678 612722 130
281.0521 24431.4 5
281.0748 219244.7 46
281.0882 27871.6 5
282.0836 164184.4 34
283.0974 28910.3 6
286.0646 9865.4 2
287.0727 53855.7 11
290.053 7882.1 1
293.0885 15683.4 3
294.085 42630.3 9
295.0777 41380.4 8
295.0922 65313.5 13
295.1054 21793.9 4
296.0628 233934.4 49
296.0862 105387.2 22
296.1006 25173.9 5
297.0709 29765.9 6
297.0943 143950.3 30
298.0785 245355.9 52
301.0886 39059.8 8
303.1036 10366.9 2
305.0865 14491.2 3
306.0836 96149.8 20
307.0789 1211272.9 257
309.0947 76163.7 16
320.1001 41659.4 8
321.0946 335269.5 71
322.0793 11042.6 2
322.1019 15014.4 3
323.1109 330749.6 70
329.0846 6135.8 1
330.0827 9318.1 1
331.078 13820.2 2
332.0862 11438.3 2
333.0945 36898.4 7
334.0897 90988.9 19
335.0976 6277.6 1
337.1258 468746.9 99
338.1096 8089.3 1
347.1101 147672.5 31
348.1058 216307.1 46
349.0893 12651.5 2
350.1199 8326.4 1
358.0887 8475.2 1
360.105 12923.1 2
365.1208 283867.8 60
377.107 8777.9 1
//
