ACCESSION: MSBNK-LCSB-LU123356
RECORD_TITLE: FR130739; LC-ESI-QFT; MS2; CE: 90; 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 4150
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4149
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 16339924.0332
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$SPLASH: splash10-001i-0900000000-998724650bd9b32c0806
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0301 C5H3N2- 1 91.0302 -0.53
  116.0257 C6H2N3- 1 116.0254 2.45
  118.0411 C6H4N3- 1 118.0411 0.14
  131.0489 C7H5N3- 1 131.0489 -0.27
  132.0567 C7H6N3- 1 132.0567 -0.47
  144.0567 C8H6N3- 1 144.0567 -0.09
  145.0648 C8H7N3- 1 145.0645 1.72
  146.036 C5H2N6- 1 146.0346 9.52
  157.0646 C9H7N3- 1 157.0645 0.63
  160.0519 C6H4N6- 1 160.0503 9.89
  172.0881 C10H10N3- 1 172.088 0.47
  174.1036 C10H12N3- 1 174.1037 -0.2
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  91.0301 7121.9 1
  116.0257 13798.1 2
  118.0411 92711.8 19
  131.0489 4748187.5 999
  132.0567 300755.7 63
  144.0567 794152.4 167
  145.0648 8052.2 1
  146.036 6120.1 1
  157.0646 14347.7 3
  160.0519 8363.7 1
  172.0881 47870.9 10
  174.1036 1204379.5 253
//