ACCESSION: MSBNK-LCSB-LU044402
RECORD_TITLE: PharmaGSID_47330; LC-ESI-QFT; MS2; CE: 30; 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 8963
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8961
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 17591947.25
MS$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$SPLASH: splash10-014l-0009000000-ddc3166d4b31edf8717d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0492 C3H7O+ 1 59.0491 1.1
68.0494 C4H6N+ 1 68.0495 -0.54
83.0603 C4H7N2+ 2 83.0604 -0.61
96.0556 C4H6N3+ 3 96.0556 -0.75
97.0397 C4H5N2O+ 2 97.0396 0.14
97.0634 C4H7N3+ 3 97.0634 -0.55
98.0474 C4H6N2O+ 2 98.0475 -0.38
109.0634 C5H7N3+ 3 109.0634 -0.5
223.067 C14H8FN2+ 3 223.0666 1.98
239.053 C15H7F2N+ 1 239.0541 -4.49
241.057 C14H7F2N2+ 1 241.0572 -0.66
242.0654 C14H8F2N2+ 1 242.065 1.82
243.0728 C14H9F2N2+ 1 243.0728 -0.11
255.0723 C15H9F2N2+ 1 255.0728 -2.01
269.0756 C15H9F2N3+ 3 269.0759 -1.3
281.0747 C16H9F2N3+ 5 281.0759 -4.41
282.0844 C21H11F+ 3 282.0839 1.67
296.0859 C16H10F2N4+ 4 296.0868 -2.97
298.0787 C16H10F2N3O+ 3 298.0786 0.17
301.0887 C18H10FN4+ 3 301.0884 1.13
302.096 C18H11FN4+ 3 302.0962 -0.63
307.079 C17H9F2N4+ 2 307.079 0.12
308.0872 C17H10F2N4+ 2 308.0868 1.27
309.0943 C17H11F2N4+ 2 309.0946 -0.94
321.0949 C18H11F2N4+ 2 321.0946 0.78
322.1023 C18H12F2N4+ 3 322.1025 -0.58
323.1106 C18H13F2N4+ 2 323.1103 1.09
333.0953 C19H11F2N4+ 2 333.0946 1.91
337.1261 C19H15F2N4+ 1 337.1259 0.4
347.1101 C20H13F2N4+ 1 347.1103 -0.46
348.1058 C19H12F2N5+ 2 348.1055 0.66
349.1134 C19H13F2N5+ 2 349.1134 0.27
350.1213 C19H14F2N5+ 2 350.1212 0.24
351.1059 C19H13F2N4O+ 1 351.1052 1.88
365.1209 C20H15F2N4O+ 1 365.1208 0.02
377.1084 C20H13F2N5O+ 1 377.1083 0.29
392.1318 C21H16F2N5O+ 1 392.1317 0.04
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
59.0492 13723.1 1
68.0494 26497.1 3
83.0603 11012.8 1
96.0556 38692.1 4
97.0397 22895 2
97.0634 16565.7 1
98.0474 53937.2 6
109.0634 24220.2 2
223.067 9627.9 1
239.053 54857.4 6
241.057 72618.6 8
242.0654 9151.5 1
243.0728 13267.2 1
255.0723 18529.1 2
269.0756 24138.7 2
281.0747 32764.2 3
282.0844 30000.5 3
296.0859 62142.1 7
298.0787 44978.4 5
301.0887 17890.8 2
302.096 15164.4 1
307.079 131370.5 15
308.0872 8874.2 1
309.0943 25987.6 2
321.0949 52236.8 5
322.1023 93210 10
323.1106 126637.8 14
333.0953 49139.8 5
337.1261 140493.9 16
347.1101 26960 3
348.1058 174366.1 20
349.1134 1549437.4 177
350.1213 1152768 132
351.1059 29805.1 3
365.1209 8709050 999
377.1084 300102.6 34
392.1318 5868990.5 673
//
