ACCESSION: MSBNK-LCSB-LU050851
RECORD_TITLE: Farglitazar; LC-ESI-QFT; MS2; CE: 15; 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 5754
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5753
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 20.138 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9856
MS$FOCUSED_ION: PRECURSOR_M/Z 545.2082
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5945533.107422
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$SPLASH: splash10-0udi-0131190000-52df1152d126cc0c2130
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0506 C6H6N- 1 92.0506 -0.14
  93.0346 C6H5O- 1 93.0346 -0.05
  106.0424 C7H6O- 1 106.0424 0.18
  107.0503 C7H7O- 1 107.0502 0.13
  108.0217 C6H4O2- 1 108.0217 0.52
  119.05 C8H7O- 1 119.0502 -2.11
  123.0452 C7H7O2- 1 123.0452 0.08
  131.0376 C8H5NO- 1 131.0377 -0.11
  138.0322 C7H6O3- 1 138.0322 -0.28
  144.0454 C9H6NO- 1 144.0455 -0.79
  184.0768 C12H10NO- 2 184.0768 0.18
  192.082 C14H10N- 2 192.0819 0.49
  194.0611 C13H8NO- 2 194.0611 -0.23
  196.0767 C13H10NO- 2 196.0768 -0.2
  204.0819 C15H10N- 2 204.0819 0.25
  207.069 C14H9NO- 2 207.069 0.1
  208.0768 C14H10NO- 2 208.0768 -0.1
  209.0845 C14H11NO- 2 209.0846 -0.31
  210.0924 C14H12NO- 2 210.0924 -0.07
  223.076 C15H11O2- 1 223.0765 -1.82
  240.0664 C14H10NO3- 2 240.0666 -0.81
  292.1344 C19H18NO2- 2 292.1343 0.48
  297.1159 C21H15NO- 2 297.1159 0.02
  298.124 C21H16NO- 2 298.1237 1
  315.1267 C21H17NO2- 2 315.1265 0.58
  316.1342 C21H18NO2- 2 316.1343 -0.42
  320.1291 C20H18NO3- 2 320.1292 -0.45
  423.1717 C27H23N2O3- 2 423.1714 0.62
  483.2078 C33H27N2O2- 2 483.2078 -0.07
  501.2184 C33H29N2O3- 1 501.2184 0.1
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  92.0506 12051.9 4
  93.0346 15835.9 6
  106.0424 40934 16
  107.0503 161741 65
  108.0217 11105.7 4
  119.05 3624.8 1
  123.0452 5177.3 2
  131.0376 43305.4 17
  138.0322 8210.6 3
  144.0454 15551.1 6
  184.0768 4419 1
  192.082 17181.6 6
  194.0611 3878.7 1
  196.0767 60042.2 24
  204.0819 8447.9 3
  207.069 11394.2 4
  208.0768 805954.9 327
  209.0845 6263.1 2
  210.0924 9514.1 3
  223.076 5255.7 2
  240.0664 8907.2 3
  292.1344 139258.8 56
  297.1159 3792.1 1
  298.124 6441.8 2
  315.1267 106374.7 43
  316.1342 179324.2 72
  320.1291 15588.2 6
  423.1717 101099.2 41
  483.2078 420832.2 170
  501.2184 2459316.2 999
//