ACCESSION: MSBNK-LCSB-LU050802
RECORD_TITLE: Farglitazar; 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 508
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10569
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10567
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Farglitazar
CH$NAME: (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₄H₃₀N₂O₅
CH$EXACT_MASS: 546.2155
CH$SMILES: CC1=C(CCOC2=CC=C(C[C@H](NC3=C(C=CC=C3)C(=O)C3=CC=CC=C3)C(O)=O)C=C2)N=C(O1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/t31-/m0/s1
CH$LINK: CAS 196808-45-4
CH$LINK: KEGG D04132
CH$LINK: PUBCHEM CID:170364
CH$LINK: INCHIKEY ZZCHHVUQYRMYLW-HKBQPEDESA-N
CH$LINK: CHEMSPIDER 148961

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 20.146 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 547.2227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10123115.25
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$SPLASH: splash10-0079-0905010000-78fa6557220397c386a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0491 C5H7O+ 1 83.0491 -0.98
  91.0542 C7H7+ 1 91.0542 -0.4
  104.0494 C7H6N+ 1 104.0495 -0.75
  105.0335 C7H5O+ 1 105.0335 -0.07
  120.0444 C7H6NO+ 1 120.0444 0.25
  144.0808 C10H10N+ 1 144.0808 0.37
  159.0806 C11H11O+ 1 159.0804 1.13
  186.0913 C12H12NO+ 2 186.0913 -0.16
  187.0989 C12H13NO+ 2 187.0992 -1.28
  194.0965 C14H12N+ 2 194.0964 0.36
  201.091 C13H13O2+ 1 201.091 -0.25
  210.0913 C14H12NO+ 2 210.0913 0.03
  222.0913 C15H12NO+ 2 222.0913 -0.07
  280.1332 C18H18NO2+ 2 280.1332 0.11
  298.1226 C21H16NO+ 2 298.1226 -0.17
  306.149 C20H20NO2+ 2 306.1489 0.48
  308.1281 C19H18NO3+ 2 308.1281 -0.16
  315.1254 C21H17NO2+ 2 315.1254 -0.04
  316.1339 C21H18NO2+ 2 316.1332 2.04
  322.1438 C20H20NO3+ 2 322.1438 0.03
  350.1387 C21H20NO4+ 2 350.1387 0.11
  384.1596 C25H22NO3+ 2 384.1594 0.36
  397.1908 C26H25N2O2+ 3 397.1911 -0.77
  483.2073 C33H27N2O2+ 2 483.2067 1.17
  501.2176 C33H29N2O3+ 1 501.2173 0.63
  547.2235 C34H31N2O5+ 1 547.2227 1.31
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  83.0491 59709.5 10
  91.0542 8219.8 1
  104.0494 163980.5 29
  105.0335 358500.8 64
  120.0444 14514.1 2
  144.0808 55869.5 10
  159.0806 7364.1 1
  186.0913 5513715.5 999
  187.0989 45076.7 8
  194.0965 60789.1 11
  201.091 9092.3 1
  210.0913 8509.8 1
  222.0913 50842.6 9
  280.1332 68580.2 12
  298.1226 12411.1 2
  306.149 68317.9 12
  308.1281 276639.6 50
  315.1254 71679.8 12
  316.1339 6136.3 1
  322.1438 3415011.2 618
  350.1387 90131.9 16
  384.1596 100471.2 18
  397.1908 52021.5 9
  483.2073 77112.8 13
  501.2176 824260.2 149
  547.2235 126813.7 22
//