ACCESSION: MSBNK-LCSB-LU044403
RECORD_TITLE: PharmaGSID_47330; LC-ESI-QFT; MS2; CE: 45; 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 8982
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8980
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 19022656.75
MS$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$SPLASH: splash10-014r-1069000000-3e7a63efbf07b251411d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.98
54.0339 C3H4N+ 1 54.0338 0.86
55.0417 C3H5N+ 1 55.0417 1.55
56.0369 C2H4N2+ 1 56.0369 0.63
56.0495 C3H6N+ 1 56.0495 -0.37
59.0491 C3H7O+ 1 59.0491 -0.06
68.0494 C4H6N+ 1 68.0495 -0.65
69.0334 C4H5O+ 1 69.0335 -0.94
69.0447 C3H5N2+ 1 69.0447 -0.54
70.0651 C4H8N+ 1 70.0651 -0.39
81.0447 C4H5N2+ 2 81.0447 -0.46
82.0526 C4H6N2+ 2 82.0525 0.08
83.0603 C4H7N2+ 2 83.0604 -0.61
84.0444 C4H6NO+ 1 84.0444 -0.47
86.06 C4H8NO+ 2 86.06 -0.84
95.024 C4H3N2O+ 2 95.024 0.32
96.0444 C5H6NO+ 3 96.0444 0
96.0556 C4H6N3+ 3 96.0556 -0.43
97.0396 C4H5N2O+ 2 97.0396 -0.02
97.0635 C4H7N3+ 3 97.0634 0.08
97.076 C5H9N2+ 3 97.076 -0.58
98.0475 C4H6N2O+ 2 98.0475 -0.06
98.0599 FH7N4O+ 3 98.0598 1.01
108.0556 C5H6N3+ 3 108.0556 -0.4
109.0635 C5H7N3+ 3 109.0634 0.83
110.0712 C5H8N3+ 3 110.0713 -0.25
111.0553 C5H7N2O+ 3 111.0553 -0.23
111.0666 C4H7N4+ 3 111.0665 0.7
123.0553 C6H7N2O+ 3 123.0553 -0.14
125.0346 C3H3N5O+ 1 125.0332 11.1
126.0425 C3H4N5O+ 1 126.041 11.4
126.0663 C5H8N3O+ 1 126.0662 0.52
201.0512 C13H7F2+ 1 201.051 1.03
215.0542 C13H7F2N+ 1 215.0541 0.32
216.0625 C13H8F2N+ 1 216.0619 2.6
222.0585 C9H6F2N5+ 3 222.0586 -0.37
223.0663 C9H7F2N5+ 3 223.0664 -0.41
226.0461 C14H6F2N+ 1 226.0463 -0.73
228.0618 C14H8F2N+ 1 228.0619 -0.41
239.0541 C15H7F2N+ 1 239.0541 -0.21
240.0487 C14H6F2N2+ 1 240.0494 -2.72
240.0619 C15H8F2N+ 1 240.0619 0.07
241.0571 C14H7F2N2+ 1 241.0572 -0.28
242.0416 C14H6F2NO+ 3 242.0412 1.78
242.0657 C14H8F2N2+ 1 242.065 2.71
243.0727 C14H9F2N2+ 1 243.0728 -0.42
244.0564 C14H8F2NO+ 3 244.0568 -2
252.0496 C15H6F2N2+ 1 252.0494 1.05
252.0623 C16H8F2N+ 1 252.0619 1.58
253.0571 C15H7F2N2+ 1 253.0572 -0.2
254.065 C15H8F2N2+ 1 254.065 0.12
254.0779 C16H10F2N+ 1 254.0776 1.13
255.0727 C15H9F2N2+ 1 255.0728 -0.4
256.0563 C15H8F2NO+ 3 256.0568 -2.14
256.0796 C15H10F2N2+ 1 256.0807 -4.31
258.0722 C15H10F2NO+ 3 258.0725 -1.14
259.0676 C14H9F2N2O+ 3 259.0677 -0.69
265.0569 C16H7F2N2+ 1 265.0572 -0.94
266.0506 C15H6F2N3+ 5 266.0524 -6.7
268.0681 C15H8F2N3+ 3 268.0681 -0.01
269.052 C15H7F2N2O+ 3 269.0521 -0.48
269.0755 C15H9F2N3+ 3 269.0759 -1.64
269.0886 C16H11F2N2+ 1 269.0885 0.39
271.0438 C18H6FNO+ 4 271.0428 3.79
271.068 C15H9F2N2O+ 3 271.0677 0.8
273.0829 C15H11F2N2O+ 3 273.0834 -1.63
279.0734 C17H9F2N2+ 1 279.0728 2.07
280.0678 C16H8F2N3+ 3 280.0681 -1.01
281.0751 C16H9F2N3+ 4 281.0759 -2.89
282.0838 C16H10F2N3+ 3 282.0837 0.11
283.0976 C18H11N4+ 3 283.0978 -0.83
287.0732 C17H8FN4+ 3 287.0728 1.39
293.089 C18H11F2N2+ 1 293.0885 1.77
294.0864 C19H12F2O+ 3 294.0851 4.65
295.0551 C16H7F2N3O+ 3 295.0552 -0.34
295.0778 C16H9F2N4+ 4 295.079 -3.88
295.1083 C18H13F2N2+ 3 295.1041 14.2
296.0631 C16H8F2N3O+ 3 296.063 0.24
296.085 C16H10F2N4+ 4 296.0868 -6.06
297.0708 C16H9F2N3O+ 3 297.0708 -0.1
297.0945 C16H11F2N4+ 3 297.0946 -0.53
298.0786 C16H10F2N3O+ 3 298.0786 -0.04
301.0886 C18H10FN4+ 3 301.0884 0.82
302.0965 C18H11FN4+ 3 302.0962 0.89
303.1035 C18H12FN4+ 3 303.1041 -1.77
305.0882 C19H11F2N2+ 1 305.0885 -0.93
306.0838 C18H10F2N3+ 2 306.0837 0.35
307.0789 C17H9F2N4+ 2 307.079 -0.38
308.0866 C17H10F2N4+ 2 308.0868 -0.51
309.0944 C17H11F2N4+ 2 309.0946 -0.64
320.1008 C21H14F2O+ 2 320.1007 0.33
321.0946 C18H11F2N4+ 2 321.0946 0.02
322.0789 C18H10F2N3O+ 2 322.0786 0.67
322.1009 C18H12F2N4+ 3 322.1025 -4.75
324.0944 C18H12F2N3O+ 2 324.0943 0.22
329.0839 C19H10FN4O+ 2 329.0833 1.7
330.083 C20H10F2N3+ 2 330.0837 -2.14
331.0784 C19H9F2N4+ 2 331.079 -1.79
332.0868 C19H10F2N4+ 2 332.0868 0.02
333.0947 C19H11F2N4+ 2 333.0946 0.17
334.0899 C18H10F2N5+ 3 334.0899 0.06
335.0972 C18H11F2N5+ 3 335.0977 -1.62
337.1259 C19H15F2N4+ 1 337.1259 -0.14
338.1097 C19H14F2N3O+ 1 338.1099 -0.7
347.1103 C20H13F2N4+ 1 347.1103 0.15
348.1061 C19H12F2N5+ 2 348.1055 1.71
349.1131 C19H13F2N5+ 2 349.1134 -0.78
350.1211 C19H14F2N5+ 2 350.1212 -0.28
351.1054 C19H13F2N4O+ 1 351.1052 0.57
358.09 C20H10F2N5+ 1 358.0899 0.4
360.1059 C20H12F2N5+ 1 360.1055 0.93
365.1209 C20H15F2N4O+ 1 365.1208 0.02
377.1084 C20H13F2N5O+ 1 377.1083 0.29
392.1317 C21H16F2N5O+ 1 392.1317 -0.04
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
53.0022 9465.6 2
54.0339 15383.2 3
55.0417 13996.1 2
56.0369 22139.2 4
56.0495 9895.5 2
59.0491 151550.2 32
68.0494 476593 100
69.0334 111788.9 23
69.0447 13799.4 2
70.0651 30664.6 6
81.0447 14059.4 2
82.0526 27889.5 5
83.0603 109988.8 23
84.0444 7632.7 1
86.06 12956.7 2
95.024 13343.2 2
96.0444 11143.9 2
96.0556 164563 34
97.0396 175660 37
97.0635 47442.1 10
97.076 24022.2 5
98.0475 422212.8 89
98.0599 37463.7 7
108.0556 14445.4 3
109.0635 27167.5 5
110.0712 11311.2 2
111.0553 37967.6 8
111.0666 5579 1
123.0553 7614.4 1
125.0346 22129.2 4
126.0425 33078.1 7
126.0663 12207.8 2
201.0512 11957.9 2
215.0542 13014.4 2
216.0625 5347.9 1
222.0585 5748 1
223.0663 26346.4 5
226.0461 16515.3 3
228.0618 106712.1 22
239.0541 1726474.5 365
240.0487 10752.2 2
240.0619 7024.3 1
241.0571 214580.8 45
242.0416 6223.3 1
242.0657 28117.3 5
243.0727 169798.5 35
244.0564 9778.1 2
252.0496 8766.6 1
252.0623 5460.7 1
253.0571 29954.7 6
254.065 55396 11
254.0779 12512.1 2
255.0727 1213741.8 257
256.0563 56335.3 11
256.0796 16333.2 3
258.0722 8559.4 1
259.0676 8566 1
265.0569 9694.4 2
266.0506 4851.9 1
268.0681 43296.2 9
269.052 13853.2 2
269.0755 66487.7 14
269.0886 5425.8 1
271.0438 48635.4 10
271.068 10607.2 2
273.0829 9781.5 2
279.0734 18704.1 3
280.0678 203894.9 43
281.0751 182432.7 38
282.0838 172248.8 36
283.0976 36187.2 7
287.0732 6063.5 1
293.089 9701.8 2
294.0864 8759.1 1
295.0551 23062.7 4
295.0778 31306.1 6
295.1083 35629.3 7
296.0631 1494734.9 316
296.085 88973 18
297.0708 141841.5 30
297.0945 100703.1 21
298.0786 586982.2 124
301.0886 62002.4 13
302.0965 12043.7 2
303.1035 18312.2 3
305.0882 10972.5 2
306.0838 58088.5 12
307.0789 768264.8 162
308.0866 13972.6 2
309.0944 197093.2 41
320.1008 33418.4 7
321.0946 240513 50
322.0789 11860.2 2
322.1009 66959.3 14
324.0944 18985.2 4
329.0839 6304 1
330.083 11606.3 2
331.0784 5023.5 1
332.0868 13758.4 2
333.0947 119176.3 25
334.0899 174982.4 37
335.0972 30451.9 6
337.1259 1322146.1 280
338.1097 23853.6 5
347.1103 351819.4 74
348.1061 335762.4 71
349.1131 237297.4 50
350.1211 280455.1 59
351.1054 10286.3 2
358.09 4842.5 1
360.1059 9953.1 2
365.1209 4714355.5 999
377.1084 266300.9 56
392.1317 82266.4 17
//
