ACCESSION: MSBNK-LCSB-LU050855
RECORD_TITLE: Farglitazar; LC-ESI-QFT; MS2; CE: 75; 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 5760
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5756
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 4897639.866211
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: splash10-052f-2910000000-4e8599ffbe2c7814dc7e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
92.0506 C6H6N- 1 92.0506 -0.05
93.0346 C6H5O- 1 93.0346 0.03
95.0502 C6H7O- 1 95.0502 -0.74
102.035 C7H4N- 1 102.0349 0.46
106.0425 C7H6O- 1 106.0424 0.61
107.0502 C7H7O- 1 107.0502 0.06
108.0217 C6H4O2- 1 108.0217 0.59
117.0346 C8H5O- 1 117.0346 -0.01
118.0295 C7H4NO- 1 118.0298 -2.47
119.0502 C8H7O- 1 119.0502 -0.26
123.0453 C7H7O2- 1 123.0452 1.01
131.0377 C8H5NO- 1 131.0377 0.35
133.0657 C9H9O- 1 133.0659 -1.23
134.0374 C8H6O2- 1 134.0373 0.46
138.0322 C7H6O3- 1 138.0322 -0.28
144.0455 C9H6NO- 1 144.0455 -0.26
160.0764 C10H10NO- 2 160.0768 -2.15
166.0663 C12H8N- 1 166.0662 0.17
168.0817 C12H10N- 2 168.0819 -0.97
190.066 C14H8N- 2 190.0662 -0.99
192.082 C14H10N- 2 192.0819 0.72
193.0655 C14H9O- 1 193.0659 -2.24
194.0611 C13H8NO- 2 194.0611 -0.31
195.0814 C14H11O- 1 195.0815 -0.54
196.0766 C13H10NO- 2 196.0768 -0.82
207.0689 C14H9NO- 2 207.069 -0.26
208.0765 C14H10NO- 2 208.0768 -1.35
210.0558 C13H8NO2- 2 210.0561 -0.98
210.093 C14H12NO- 1 210.0924 2.54
220.0764 C15H10NO- 2 220.0768 -1.77
221.0611 C15H9O2- 1 221.0608 1.38
223.0767 C15H11O2- 1 223.0765 0.91
236.0717 C15H10NO2- 2 236.0717 -0.12
296.1084 C21H14NO- 2 296.1081 0.89
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
92.0506 58165.5 330
93.0346 126803.9 720
95.0502 4312.8 24
102.035 10358.8 58
106.0425 27196.5 154
107.0502 175816.2 999
108.0217 10109.8 57
117.0346 9759.4 55
118.0295 4159.9 23
119.0502 128115.5 727
123.0453 4933.9 28
131.0377 46241.7 262
133.0657 5159.7 29
134.0374 9891.3 56
138.0322 5648.6 32
144.0455 68990.3 392
160.0764 4932.7 28
166.0663 5592.5 31
168.0817 6677.1 37
190.066 9162.8 52
192.082 27210.8 154
193.0655 2471.1 14
194.0611 41513.4 235
195.0814 14604.2 82
196.0766 5695.4 32
207.0689 5864.1 33
208.0765 10477.5 59
210.0558 8341.4 47
210.093 2390 13
220.0764 8166.1 46
221.0611 4943.5 28
223.0767 6772.8 38
236.0717 8649.8 49
296.1084 14062.3 79
//
