ACCESSION: MSBNK-LCSB-LU123355
RECORD_TITLE: FR130739; LC-ESI-QFT; MS2; CE: 75; 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 4178
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4174
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 16.686 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 408.1942
MS$FOCUSED_ION: PRECURSOR_M/Z 408.1942
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11520448.69629
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$SPLASH: splash10-0089-0900000000-1fb2e8b67b4087c051b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.03 C5H3N2- 1 91.0302 -1.79
  118.0411 C6H4N3- 1 118.0411 0.21
  131.0488 C7H5N3- 1 131.0489 -0.38
  132.0566 C7H6N3- 1 132.0567 -0.7
  133.0283 C4HN6- 1 133.0268 11.43
  144.0567 C8H6N3- 1 144.0567 -0.19
  145.0647 C8H7N3- 1 145.0645 1.2
  146.0358 C5H2N6- 1 146.0346 8.06
  157.0647 C9H7N3- 1 157.0645 0.73
  158.0725 C9H8N3- 1 158.0724 0.84
  160.0519 C6H4N6- 1 160.0503 9.99
  172.0882 C10H10N3- 1 172.088 1.01
  174.1036 C10H12N3- 1 174.1037 -0.37
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  91.03 5015.4 1
  118.0411 53346 11
  131.0488 4607781 999
  132.0566 321933.2 69
  133.0283 5446.7 1
  144.0567 621654.1 134
  145.0647 19917 4
  146.0358 8887.3 1
  157.0647 13426.1 2
  158.0725 6351.5 1
  160.0519 13033.3 2
  172.0882 67721.7 14
  174.1036 3469089.8 752
//