ACCESSION: MSBNK-LCSB-LU050854
RECORD_TITLE: Farglitazar; LC-ESI-QFT; MS2; CE: 60; 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 5717
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5714
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 4230356.157715
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: splash10-0a4l-2910000000-1d0f267cbff70347b9a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
92.0506 C6H6N- 1 92.0506 -0.05
93.0346 C6H5O- 1 93.0346 -0.13
95.0501 C6H7O- 1 95.0502 -1.95
102.0349 C7H4N- 1 102.0349 -0.29
106.0424 C7H6O- 1 106.0424 -0.33
107.0502 C7H7O- 1 107.0502 -0.09
108.0216 C6H4O2- 1 108.0217 -0.54
117.0343 C8H5O- 1 117.0346 -2.68
118.0297 C7H4NO- 1 118.0298 -0.85
119.0502 C8H7O- 1 119.0502 -0.45
120.0453 C7H6NO- 1 120.0455 -1.4
123.0451 C7H7O2- 1 123.0452 -0.23
131.0376 C8H5NO- 1 131.0377 -0.11
132.0457 C8H6NO- 1 132.0455 1.3
133.0657 C9H9O- 1 133.0659 -1.11
134.0373 C8H6O2- 1 134.0373 -0.11
138.0322 C7H6O3- 1 138.0322 -0.17
144.0454 C9H6NO- 1 144.0455 -0.36
157.0532 C10H7NO- 1 157.0533 -0.79
158.0617 C10H8NO- 1 158.0611 3.77
160.0766 C10H10NO- 1 160.0768 -0.91
168.0818 C12H10N- 1 168.0819 -0.7
172.0766 C11H10NO- 2 172.0768 -1.18
186.0928 C12H12NO- 1 186.0924 2.1
190.0665 C14H8N- 1 190.0662 1.58
192.0817 C14H10N- 2 192.0819 -0.79
194.0611 C13H8NO- 2 194.0611 -0.39
195.0814 C14H11O- 1 195.0815 -0.85
196.0768 C13H10NO- 2 196.0768 0.04
207.0689 C14H9NO- 2 207.069 -0.19
208.0766 C14H10NO- 2 208.0768 -0.69
209.0843 C14H11NO- 2 209.0846 -1.69
210.0556 C13H8NO2- 2 210.0561 -2.21
210.0925 C14H12NO- 2 210.0924 0.29
220.0766 C15H10NO- 2 220.0768 -1
221.0609 C15H9O2- 1 221.0608 0.35
223.0762 C15H11O2- 1 223.0765 -1.27
236.072 C15H10NO2- 2 236.0717 1.18
238.0873 C15H12NO2- 2 238.0874 -0.35
296.1082 C21H14NO- 2 296.1081 0.37
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
92.0506 65970.2 312
93.0346 128012.4 605
95.0501 2579.2 12
102.0349 14930.1 70
106.0424 73215.7 346
107.0502 211161.6 999
108.0216 31707.4 150
117.0343 4038.7 19
118.0297 6115.7 28
119.0502 136486.9 645
120.0453 4065.7 19
123.0451 4668.7 22
131.0376 82869.9 392
132.0457 3367.4 15
133.0657 13740 65
134.0373 15368 72
138.0322 19974.7 94
144.0454 62815.4 297
157.0532 2775.1 13
158.0617 2139.5 10
160.0766 26444.1 125
168.0818 12618.7 59
172.0766 2804.5 13
186.0928 2590.5 12
190.0665 2766.8 13
192.0817 26282.3 124
194.0611 54211.6 256
195.0814 19423.2 91
196.0768 32509 153
207.0689 7034 33
208.0766 13334.8 63
209.0843 9142.5 43
210.0556 7548.4 35
210.0925 14544.3 68
220.0766 9455.9 44
221.0609 3792.1 17
223.0762 13241.4 62
236.072 11460.2 54
238.0873 3687.8 17
296.1082 31348.4 148
//
