ACCESSION: MSBNK-LCSB-LU123302
RECORD_TITLE: FR130739; 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 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 8719
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8716
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 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 19324413.75
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$SPLASH: splash10-0a4i-0290000000-d71a80b582a1ea42fe49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  176.1183 C10H14N3+ 1 176.1182 0.26
  178.0777 C14H10+ 1 178.0777 -0.2
  179.0857 C14H11+ 1 179.0855 0.83
  180.0808 C13H10N+ 1 180.0808 0.1
  190.0644 C14H8N+ 1 190.0651 -3.75
  192.0683 C13H8N2+ 1 192.0682 0.56
  192.0809 C14H10N+ 1 192.0808 0.63
  195.0913 C13H11N2+ 1 195.0917 -1.96
  196.0763 C11H8N4+ 1 196.0743 9.85
  205.0766 C14H9N2+ 1 205.076 2.91
  206.0842 C14H10N2+ 1 206.0838 1.73
  207.0916 C14H11N2+ 1 207.0917 -0.24
  208.0752 C12H8N4+ 1 208.0743 4.14
  235.0975 C14H11N4+ 1 235.0978 -1.37
  239.1178 C13H13N5+ 1 239.1165 5.08
  367.1919 C24H23N4+ 1 367.1917 0.41
  382.203 C24H24N5+ 1 382.2026 1.03
  410.2088 C24H24N7+ 1 410.2088 0.01
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  176.1183 3281145.8 199
  178.0777 283523.8 17
  179.0857 41467.8 2
  180.0808 170149 10
  190.0644 31481.2 1
  192.0683 23093.6 1
  192.0809 149544.1 9
  195.0913 25540.9 1
  196.0763 36412.9 2
  205.0766 23314.2 1
  206.0842 140336.2 8
  207.0916 16390728 999
  208.0752 17201.9 1
  235.0975 99659.4 6
  239.1178 30788.9 1
  367.1919 542934.9 33
  382.203 40764.3 2
  410.2088 102093 6
//