ACCESSION: MSBNK-LCSB-LU050853
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 5752
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5748
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 20.138 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 5618380.921387
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-1920000000-751c4fa603ed927048bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
92.0506 C6H6N- 1 92.0506 0.36
93.0346 C6H5O- 1 93.0346 0.2
102.0349 C7H4N- 1 102.0349 0.01
106.0424 C7H6O- 1 106.0424 0.25
107.0503 C7H7O- 1 107.0502 0.13
108.0217 C6H4O2- 1 108.0217 0.31
117.0346 C8H5O- 1 117.0346 0.25
118.0297 C7H4NO- 1 118.0298 -0.92
119.0502 C8H7O- 1 119.0502 -0.06
120.0456 C7H6NO- 1 120.0455 0.82
123.0454 C7H7O2- 1 123.0452 1.94
131.0377 C8H5NO- 1 131.0377 0.12
132.0456 C8H6NO- 1 132.0455 0.84
133.0659 C9H9O- 1 133.0659 0.26
134.0373 C8H6O2- 1 134.0373 -0.22
138.0322 C7H6O3- 1 138.0322 0.05
144.0455 C9H6NO- 1 144.0455 -0.04
157.0534 C10H7NO- 1 157.0533 0.37
158.0611 C10H8NO- 1 158.0611 0
160.0768 C10H10NO- 1 160.0768 0.23
168.082 C12H10N- 1 168.0819 0.66
171.0813 C12H11O- 1 171.0815 -1.13
172.0769 C11H10NO- 1 172.0768 0.77
186.0925 C12H12NO- 2 186.0924 0.13
192.082 C14H10N- 2 192.0819 0.64
194.0611 C13H8NO- 2 194.0611 0.01
195.0815 C14H11O- 1 195.0815 -0.07
196.0768 C13H10NO- 2 196.0768 0.19
204.0824 C15H10N- 1 204.0819 2.42
207.0688 C14H9NO- 2 207.069 -0.56
208.0768 C14H10NO- 2 208.0768 -0.1
209.0847 C14H11NO- 2 209.0846 0.2
210.0559 C13H8NO2- 2 210.0561 -0.61
210.0678 C14H10O2- 1 210.0686 -3.97
210.0924 C14H12NO- 2 210.0924 -0.07
220.0767 C15H10NO- 2 220.0768 -0.52
221.0615 C15H9O2- 1 221.0608 3.32
222.0688 C15H10O2- 1 222.0686 0.63
223.0764 C15H11O2- 1 223.0765 -0.25
225.0797 C14H11NO2- 2 225.0795 0.8
236.0719 C15H10NO2- 2 236.0717 0.66
237.0797 C15H11NO2- 2 237.0795 0.92
238.0875 C15H12NO2- 2 238.0874 0.61
292.1344 C19H18NO2- 2 292.1343 0.48
296.108 C21H14NO- 2 296.1081 -0.14
297.116 C21H15NO- 2 297.1159 0.23
298.1235 C21H16NO- 2 298.1237 -0.94
313.1106 C21H15NO2- 2 313.1108 -0.8
315.1271 C21H17NO2- 2 315.1265 1.84
316.1341 C21H18NO2- 2 316.1343 -0.52
483.2091 C33H27N2O2- 2 483.2078 2.7
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
92.0506 102381.2 293
93.0346 186392.6 535
102.0349 43532.6 124
106.0424 313981.9 901
107.0503 347924 999
108.0217 123453.1 354
117.0346 5654.6 16
118.0297 6787.9 19
119.0502 178210.8 511
120.0456 12682 36
123.0454 4203 12
131.0377 182807.9 524
132.0456 5156.9 14
133.0659 34742.2 99
134.0373 46460.6 133
138.0322 61453.3 176
144.0455 87885.4 252
157.0534 8901.5 25
158.0611 5411.3 15
160.0768 99673.4 286
168.082 17549.4 50
171.0813 4469.8 12
172.0769 23104.2 66
186.0925 37634.5 108
192.082 37810.9 108
194.0611 54824.7 157
195.0815 36086.3 103
196.0768 151093.7 433
204.0824 2305.2 6
207.0688 18723.4 53
208.0768 74032.3 212
209.0847 58046.3 166
210.0559 7370.2 21
210.0678 5058.8 14
210.0924 32744.5 94
220.0767 11130.8 31
221.0615 4304.8 12
222.0688 3147.2 9
223.0764 23084.5 66
225.0797 3332.8 9
236.0719 17420.4 50
237.0797 8881 25
238.0875 22165.8 63
292.1344 58485.3 167
296.108 49406.7 141
297.116 31309.6 89
298.1235 17393.7 49
313.1106 4040.7 11
315.1271 4038.6 11
316.1341 13873.1 39
483.2091 5166.3 14
//
