ACCESSION: MSBNK-LCSB-LU034103
RECORD_TITLE: SB281832; 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 341
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 8005
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8002
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: SB281832
CH$NAME: 2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]propane-1,3-diol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H19FN4O3
CH$EXACT_MASS: 406.1441
CH$SMILES: OCC(CO)N1C=NC(=C1C1=CC=NC(OC2=CC=CC=C2)=N1)C1=CC=C(F)C=C1
CH$IUPAC: InChI=1S/C22H19FN4O3/c23-16-8-6-15(7-9-16)20-21(27(14-25-20)17(12-28)13-29)19-10-11-24-22(26-19)30-18-4-2-1-3-5-18/h1-11,14,17,28-29H,12-13H2
CH$LINK: PUBCHEM
CID:9931156
CH$LINK: INCHIKEY
ZDKIAVFEUPUCMR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8106787
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 15.228 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 407.1514
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21842557.25
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: splash10-001i-0459000000-96f9d2daaba4bc2ad642
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.03
57.0334 C3H5O+ 1 57.0335 -0.98
77.0387 C6H5+ 3 77.0386 1.69
91.0541 C7H7+ 3 91.0542 -1.01
95.0492 C6H7O+ 4 95.0491 0.1
104.0495 C7H6N+ 3 104.0495 -0.2
105.0447 C6H5N2+ 2 105.0447 -0.71
109.0397 C5H5N2O+ 2 109.0396 0.6
118.0651 C8H8N+ 3 118.0651 -0.22
122.0402 C7H5FN+ 1 122.0401 1.16
124.0557 C7H7FN+ 1 124.0557 0.22
131.0855 C10H11+ 3 131.0855 0.01
132.0888 C5H12N2O2+ 2 132.0893 -4.17
133.0445 C9H6F+ 1 133.0448 -2.08
136.0558 C8H7FN+ 1 136.0557 0.41
142.0653 C10H8N+ 3 142.0651 1.52
146.0601 C9H8NO+ 4 146.06 0.15
147.0552 C8H7N2O+ 2 147.0553 -0.54
156.0388 C5H6N3O3+ 2 156.0404 -9.9
157.0419 C6H6FN2O2+ 2 157.0408 7.05
157.0758 C10H9N2+ 2 157.076 -1.17
158.0795 C5H10N4O2+ 3 158.0798 -2.24
159.0805 C11H11O+ 4 159.0804 0.15
160.0557 C10H7FN+ 1 160.0557 -0.12
160.0757 C10H10NO+ 4 160.0757 0.28
160.0838 C6H12N2O3+ 1 160.0842 -2.73
161.0396 C10H6FO+ 3 161.0397 -0.44
163.0667 C9H8FN2+ 1 163.0666 0.61
169.076 C11H9N2+ 2 169.076 -0.17
171.0552 C10H7N2O+ 2 171.0553 -0.26
178.0662 C10H9FNO+ 3 178.0663 -0.11
182.0716 C11H8N3+ 4 182.0713 1.75
184.087 C11H10N3+ 5 184.0869 0.19
185.0512 C11H6FN2+ 1 185.051 1.3
185.071 C11H9N2O+ 2 185.0709 0.24
187.0666 C11H8FN2+ 2 187.0666 -0.06
188.0618 C10H7FN3+ 4 188.0619 -0.1
206.0893 C10H12N3O2+ 1 206.0924 -14.94
207.0568 C10H8FN2O2+ 2 207.0564 1.6
210.0662 C12H8N3O+ 4 210.0662 -0.16
212.0818 C12H10N3O+ 4 212.0818 -0.18
213.0459 C12H6FN2O+ 2 213.0459 0.22
213.0697 C12H8FN3+ 4 213.0697 0.27
230.0724 C12H9FN3O+ 4 230.0724 0.07
234.1206 C12H16N3O2+ 1 234.1237 -13.31
236.0869 C16H11FN+ 3 236.087 -0.44
239.0727 C13H8FN4+ 5 239.0728 -0.27
240.0567 C13H7FN3O+ 4 240.0568 -0.15
241.0646 C13H8FN3O+ 4 241.0646 0.12
257.0834 C13H10FN4O+ 4 257.0833 0.21
263.098 C17H12FN2+ 3 263.0979 0.38
264.0931 C16H11FN3+ 5 264.0932 -0.23
288.0928 C18H11FN3+ 4 288.0932 -1.09
290.1087 C18H13FN3+ 4 290.1088 -0.32
305.1194 C18H14FN4+ 5 305.1197 -1.03
306.1036 C18H13FN3O+ 4 306.1037 -0.54
313.1086 C19H13N4O+ 4 313.1084 0.58
333.1146 C19H14FN4O+ 4 333.1146 -0.19
359.1289 C21H16FN4O+ 2 359.1303 -3.8
407.1513 C22H20FN4O3+ 1 407.1514 -0.17
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
53.0386 24160.1 2
57.0334 10868.7 1
77.0387 11500.2 1
91.0541 13897.5 1
95.0492 72623.6 6
104.0495 1108610.9 102
105.0447 25034.6 2
109.0397 24641.4 2
118.0651 76024.6 7
122.0402 15821.2 1
124.0557 129277.5 12
131.0855 76013.8 7
132.0888 60685.9 5
133.0445 37868.7 3
136.0558 12692.4 1
142.0653 12484.3 1
146.0601 104644.2 9
147.0552 17598.4 1
156.0388 31341.3 2
157.0419 18317 1
157.0758 19940.2 1
158.0795 11420.8 1
159.0805 143266.8 13
160.0557 159037 14
160.0757 87070.9 8
160.0838 122519.2 11
161.0396 109265 10
163.0667 20404.9 1
169.076 307164.8 28
171.0552 68749.2 6
178.0662 293120.7 27
182.0716 19039 1
184.087 34320.6 3
185.0512 13254.8 1
185.071 11199.7 1
187.0666 1832290.6 170
188.0618 287373.7 26
206.0893 21469.2 1
207.0568 17099.8 1
210.0662 15115 1
212.0818 323245.9 30
213.0459 10850.4 1
213.0697 66896.1 6
230.0724 1601838.6 148
234.1206 40695.7 3
236.0869 13693.1 1
239.0727 137793.1 12
240.0567 317563.8 29
241.0646 144783.8 13
257.0834 106912.9 9
263.098 76866.1 7
264.0931 259552.3 24
288.0928 57731.3 5
290.1087 3376794.2 313
305.1194 101950.9 9
306.1036 86134.8 7
313.1086 11955.9 1
333.1146 10757935 999
359.1289 20845.7 1
407.1513 48148.7 4
//
