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
//