ACCESSION: MSBNK-LCSB-LU050852
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 5751
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5750
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 20.138 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 5699883.472168
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: splash10-0a4i-1961100000-6ea58798d5f46b735dd6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
92.0506 C6H6N- 1 92.0506 0.28
93.0346 C6H5O- 1 93.0346 0.36
102.035 C7H4N- 1 102.0349 0.46
106.0424 C7H6O- 1 106.0424 0.32
107.0503 C7H7O- 1 107.0502 0.34
108.0217 C6H4O2- 1 108.0217 0.31
117.0344 C8H5O- 1 117.0346 -1.77
119.0502 C8H7O- 1 119.0502 -0.13
120.0455 C7H6NO- 1 120.0455 -0.07
131.0377 C8H5NO- 1 131.0377 0.23
133.0659 C9H9O- 1 133.0659 0.26
134.0374 C8H6O2- 1 134.0373 0.35
138.0323 C7H6O3- 1 138.0322 0.5
144.0455 C9H6NO- 1 144.0455 0.17
157.0534 C10H7NO- 1 157.0533 0.47
160.0768 C10H10NO- 1 160.0768 0.33
168.082 C12H10N- 1 168.0819 0.57
171.0817 C12H11O- 1 171.0815 1.1
172.0767 C11H10NO- 2 172.0768 -0.65
184.0767 C12H10NO- 2 184.0768 -0.57
186.0925 C12H12NO- 2 186.0924 0.29
192.0821 C14H10N- 1 192.0819 1.12
194.0609 C13H8NO- 2 194.0611 -1.33
195.0816 C14H11O- 1 195.0815 0.08
196.0768 C13H10NO- 2 196.0768 0.04
204.0819 C15H10N- 2 204.0819 0.02
207.0689 C14H9NO- 2 207.069 -0.12
208.0768 C14H10NO- 2 208.0768 0.04
209.0845 C14H11NO- 2 209.0846 -0.38
210.069 C14H10O2- 1 210.0686 1.91
210.0926 C14H12NO- 2 210.0924 0.58
220.0764 C15H10NO- 2 220.0768 -1.56
222.0686 C15H10O2- 1 222.0686 0.08
223.0765 C15H11O2- 1 223.0765 0.16
225.0796 C14H11NO2- 2 225.0795 0.53
237.0799 C15H11NO2- 2 237.0795 1.44
238.0875 C15H12NO2- 2 238.0874 0.74
240.0669 C14H10NO3- 2 240.0666 1.16
292.1345 C19H18NO2- 2 292.1343 0.69
296.1079 C21H14NO- 2 296.1081 -0.56
297.1159 C21H15NO- 2 297.1159 0.02
298.1237 C21H16NO- 2 298.1237 -0.23
313.1113 C21H15NO2- 2 313.1108 1.54
315.1267 C21H17NO2- 2 315.1265 0.68
316.1343 C21H18NO2- 2 316.1343 -0.14
320.1289 C20H18NO3- 2 320.1292 -1.02
423.1714 C27H23N2O3- 2 423.1714 0.05
483.2078 C33H27N2O2- 2 483.2078 0.05
501.2191 C33H29N2O3- 1 501.2184 1.44
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
92.0506 148847.2 309
93.0346 101745.4 211
102.035 44937.7 93
106.0424 459440.5 954
107.0503 465631.9 966
108.0217 150125.3 311
117.0344 3161.2 6
119.0502 81059.5 168
120.0455 12598.1 26
131.0377 216702.6 450
133.0659 7256.8 15
134.0374 60206.7 125
138.0323 76441.1 158
144.0455 74249.5 154
157.0534 2435.4 5
160.0768 47935.2 99
168.082 5022 10
171.0817 6354.3 13
172.0767 13240.7 27
184.0767 6397.5 13
186.0925 26470.2 54
192.0821 34406 71
194.0609 22104.9 45
195.0816 22777.1 47
196.0768 172870.9 358
204.0819 8998.2 18
207.0689 19790.1 41
208.0768 471142.8 978
209.0845 96295.3 199
210.069 5922.4 12
210.0926 48366.8 100
220.0764 6638.1 13
222.0686 6465.8 13
223.0765 26273.1 54
225.0796 5133.4 10
237.0799 20535 42
238.0875 31255.6 64
240.0669 7865.7 16
292.1345 481061.6 999
296.1079 18749.3 38
297.1159 61677.2 128
298.1237 68575.4 142
313.1113 8146.6 16
315.1267 230799.1 479
316.1343 174251.4 361
320.1289 6608.1 13
423.1714 22274.5 46
483.2078 278821.2 579
501.2191 42976.1 89
//
