ACCESSION: MSBNK-LCSB-LU123303
RECORD_TITLE: FR130739; 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 1233
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8713
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8711
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: FR130739
CH$NAME: FK-739 free acid
CH$NAME: 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H23N7
CH$EXACT_MASS: 409.2015
CH$SMILES: CCCCC1=NC2=C(N=CC=C2)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1
CH$IUPAC: InChI=1S/C24H23N7/c1-2-3-10-22-26-21-9-6-15-25-24(21)31(22)16-17-11-13-18(14-12-17)19-7-4-5-8-20(19)23-27-29-30-28-23/h4-9,11-15H,2-3,10,16H2,1H3,(H,27,28,29,30)
CH$LINK: CAS
136042-19-8
CH$LINK: PUBCHEM
CID:9801627
CH$LINK: INCHIKEY
YILJWHUIUCRKEU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
7977389
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 16.703 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 410.2088
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19359869.25
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: splash10-0a4i-0490000000-b62d7173d9b4b11c7a6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0542 C6H7+ 1 79.0542 -0.09
80.0494 C5H6N+ 1 80.0495 -1.03
95.0491 C4H5N3+ 1 95.0478 13.6
129.0444 C8H5N2+ 1 129.0447 -2.35
133.0634 C7H7N3+ 1 133.0634 -0.22
140.0493 C10H6N+ 1 140.0495 -1.32
152.0617 C12H8+ 1 152.0621 -2.01
153.0697 C12H9+ 1 153.0699 -1.08
165.0695 C13H9+ 1 165.0699 -2.08
166.0652 C12H8N+ 1 166.0651 0.26
166.0779 C13H10+ 1 166.0777 1.44
167.0728 C12H9N+ 1 167.073 -0.91
176.1182 C10H14N3+ 1 176.1182 -0.09
178.0652 C13H8N+ 1 178.0651 0.41
178.0777 C14H10+ 1 178.0777 0.05
179.0603 C12H7N2+ 1 179.0604 -0.58
179.0729 C13H9N+ 1 179.073 -0.34
179.0853 C14H11+ 1 179.0855 -1.3
180.0807 C13H10N+ 1 180.0808 -0.49
182.0605 C10H6N4+ 1 182.0587 9.98
188.1184 C11H14N3+ 1 188.1182 1.16
190.065 C14H8N+ 1 190.0651 -0.46
191.0729 C14H9N+ 1 191.073 -0.27
192.0685 C13H8N2+ 1 192.0682 1.52
192.0807 C14H10N+ 1 192.0808 -0.17
194.06 C11H6N4+ 1 194.0587 6.92
195.0916 C13H11N2+ 1 195.0917 -0.4
196.0757 C11H8N4+ 1 196.0743 7.05
205.0763 C14H9N2+ 1 205.076 1.34
206.0841 C14H10N2+ 1 206.0838 0.99
207.0915 C14H11N2+ 1 207.0917 -0.75
208.0754 C12H8N4+ 1 208.0743 5.02
239.1171 C13H13N5+ 1 239.1165 2.46
367.1918 C24H23N4+ 1 367.1917 0.16
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
79.0542 97596.9 7
80.0494 89653.6 7
95.0491 17008.5 1
129.0444 25308.5 2
133.0634 49078.7 4
140.0493 37977.8 3
152.0617 35936.5 2
153.0697 95928.4 7
165.0695 44290 3
166.0652 14706.3 1
166.0779 25870.1 2
167.0728 77033.9 6
176.1182 2706863.8 220
178.0652 71148.7 5
178.0777 280512.3 22
179.0603 14117.9 1
179.0729 76010.2 6
179.0853 30979 2
180.0807 1830692.4 149
182.0605 15202.1 1
188.1184 12619.7 1
190.065 316265.9 25
191.0729 174861.4 14
192.0685 319124 26
192.0807 844621.1 68
194.06 96209.5 7
195.0916 13938.2 1
196.0757 365988 29
205.0763 314573.8 25
206.0841 1598632.1 130
207.0915 12239273 999
208.0754 153425.2 12
239.1171 21953.5 1
367.1918 77143.2 6
//