ACCESSION: MSBNK-LCSB-LU050803
RECORD_TITLE: Farglitazar; LC-ESI-QFT; MS2; CE: 45; 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 10552
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10548
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 10031697
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: splash10-000i-0901000000-c3b69598131fcf1214c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.22
55.0543 C4H7+ 1 55.0542 0.44
69.0335 C4H5O+ 1 69.0335 0.23
77.0386 C6H5+ 1 77.0386 0.56
83.0491 C5H7O+ 1 83.0491 -0.33
91.0542 C7H7+ 1 91.0542 -0.32
95.0492 C6H7O+ 1 95.0491 0.42
104.0495 C7H6N+ 1 104.0495 -0.16
105.0335 C7H5O+ 1 105.0335 0
107.049 C7H7O+ 1 107.0491 -1.14
117.07 C9H9+ 1 117.0699 0.9
118.065 C8H8N+ 1 118.0651 -0.86
120.0443 C7H6NO+ 1 120.0444 -0.45
121.0646 C8H9O+ 1 121.0648 -1.51
122.06 C7H8NO+ 1 122.06 -0.5
123.0441 C7H7O2+ 1 123.0441 -0.04
128.0619 C10H8+ 1 128.0621 -0.89
132.0439 C8H6NO+ 1 132.0444 -3.35
136.0757 C8H10NO+ 1 136.0757 -0.13
143.073 C10H9N+ 1 143.073 0.25
144.0808 C10H10N+ 1 144.0808 -0.05
147.0803 C10H11O+ 1 147.0804 -0.89
149.0597 C9H9O2+ 1 149.0597 0.24
158.0604 C10H8NO+ 1 158.06 2.29
158.0966 C11H12N+ 1 158.0964 0.98
159.0806 C11H11O+ 1 159.0804 0.75
168.0812 C12H10N+ 1 168.0808 2.28
172.0758 C11H10NO+ 1 172.0757 0.84
173.0959 C12H13O+ 1 173.0961 -0.93
182.0965 C13H12N+ 1 182.0964 0.55
183.0804 C13H11O+ 1 183.0804 0.02
186.0913 C12H12NO+ 2 186.0913 0.01
187.0756 C12H11O2+ 1 187.0754 1.36
187.0991 C12H13NO+ 2 187.0992 -0.46
193.0887 C14H11N+ 2 193.0886 0.26
194.0965 C14H12N+ 2 194.0964 0.36
196.0752 C13H10NO+ 2 196.0757 -2.51
201.0908 C13H13O2+ 1 201.091 -1.16
204.0807 C15H10N+ 2 204.0808 -0.47
208.0757 C14H10NO+ 2 208.0757 0.2
209.0836 C14H11NO+ 2 209.0835 0.37
210.0911 C14H12NO+ 2 210.0913 -1.2
220.0755 C15H10NO+ 2 220.0757 -0.96
222.0912 C15H12NO+ 2 222.0913 -0.83
280.1125 C21H14N+ 2 280.1121 1.67
280.1325 C18H18NO2+ 2 280.1332 -2.62
286.1229 C20H16NO+ 2 286.1226 0.92
298.1223 C21H16NO+ 2 298.1226 -0.98
308.1282 C19H18NO3+ 2 308.1281 0.14
310.1229 C22H16NO+ 2 310.1226 0.89
314.1178 C21H16NO2+ 2 314.1176 0.86
315.1253 C21H17NO2+ 2 315.1254 -0.24
322.1438 C20H20NO3+ 2 322.1438 0.12
384.1597 C25H22NO3+ 2 384.1594 0.68
483.2064 C33H27N2O2+ 2 483.2067 -0.6
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
53.0386 12569.3 2
55.0543 5362.6 1
69.0335 4795.4 1
77.0386 9955.3 2
83.0491 357025.1 74
91.0542 35558.7 7
95.0492 39519.6 8
104.0495 1286320.5 269
105.0335 664359.7 139
107.049 11753.9 2
117.07 7644.3 1
118.065 9322 1
120.0443 15254.4 3
121.0646 7331.6 1
122.06 9776.6 2
123.0441 7503.2 1
128.0619 6942 1
132.0439 5597.8 1
136.0757 16298.8 3
143.073 22291.3 4
144.0808 500871.9 104
147.0803 6128.9 1
149.0597 25016.8 5
158.0604 5469.3 1
158.0966 14409.4 3
159.0806 14479 3
168.0812 5177.4 1
172.0758 41663.9 8
173.0959 8520.1 1
182.0965 13372.4 2
183.0804 5135.7 1
186.0913 4765862.5 999
187.0756 7366.3 1
187.0991 110980.2 23
193.0887 11946.2 2
194.0965 95764 20
196.0752 5583.1 1
201.0908 12504.9 2
204.0807 7161.3 1
208.0757 84379.9 17
209.0836 7709.3 1
210.0911 11822.3 2
220.0755 6719.6 1
222.0912 33571.1 7
280.1125 5470.6 1
280.1325 5011.6 1
286.1229 6446.1 1
298.1223 17588.3 3
308.1282 29080.5 6
310.1229 8360.2 1
314.1178 13715.9 2
315.1253 140038.6 29
322.1438 837363.8 175
384.1597 5075.7 1
483.2064 28186.3 5
//
