ACCESSION: MSBNK-LCSB-LU050804
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 10516
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10511
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 20.146 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 10537273.5
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: splash10-0udr-1900000000-29c59018bb37de2caf03
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.53
51.0231 C4H3+ 1 51.0229 3.51
53.0386 C4H5+ 1 53.0386 0.72
55.0179 C3H3O+ 1 55.0178 0.74
55.0542 C4H7+ 1 55.0542 0.24
65.0385 C5H5+ 1 65.0386 -0.61
69.0334 C4H5O+ 1 69.0335 -0.65
77.0383 C6H5+ 1 77.0386 -3.6
79.0542 C6H7+ 1 79.0542 -0.11
81.0335 C5H5O+ 1 81.0335 0.31
83.0492 C5H7O+ 1 83.0491 0.12
84.0571 C5H8O+ 1 84.057 1.8
91.0543 C7H7+ 1 91.0542 0.44
92.0495 C6H6N+ 1 92.0495 0.48
93.07 C7H9+ 1 93.0699 0.88
94.0414 C6H6O+ 1 94.0413 1.06
95.0492 C6H7O+ 1 95.0491 0.67
103.0543 C8H7+ 1 103.0542 0.73
104.0495 C7H6N+ 1 104.0495 0.42
105.0335 C7H5O+ 1 105.0335 0.51
105.0444 C6H5N2+ 1 105.0447 -2.64
107.0492 C7H7O+ 1 107.0491 0.86
115.0543 C9H7+ 1 115.0542 0.38
116.062 C9H8+ 1 116.0621 -0.64
117.0575 C8H7N+ 1 117.0573 1.64
117.0699 C9H9+ 1 117.0699 -0.01
118.065 C8H8N+ 1 118.0651 -0.73
119.0492 C8H7O+ 1 119.0491 0.64
120.0444 C7H6NO+ 1 120.0444 0.44
121.0287 C7H5O2+ 1 121.0284 2.03
121.0648 C8H9O+ 1 121.0648 0.01
122.06 C7H8NO+ 1 122.06 -0.69
123.0441 C7H7O2+ 1 123.0441 0.7
128.0621 C10H8+ 1 128.0621 0.42
129.0699 C10H9+ 1 129.0699 -0.03
130.0291 C8H4NO+ 1 130.0287 2.54
130.0653 C9H8N+ 1 130.0651 1.07
131.0491 C9H7O+ 1 131.0491 -0.5
131.0855 C10H11+ 1 131.0855 0.01
132.0443 C8H6NO+ 1 132.0444 -0.69
136.0758 C8H10NO+ 1 136.0757 1.1
137.0599 C8H9O2+ 1 137.0597 1.49
141.0698 C11H9+ 1 141.0699 -0.89
143.073 C10H9N+ 1 143.073 0.46
144.0808 C10H10N+ 1 144.0808 0.48
145.0649 C10H9O+ 1 145.0648 0.95
147.0555 C8H7N2O+ 1 147.0553 1.43
147.0806 C10H11O+ 1 147.0804 1.29
149.06 C9H9O2+ 1 149.0597 1.88
153.0699 C12H9+ 1 153.0699 0.09
155.0605 C10H7N2+ 1 155.0604 0.96
158.0606 C10H8NO+ 1 158.06 3.35
158.0965 C11H12N+ 1 158.0964 0.31
159.0807 C11H11O+ 1 159.0804 1.32
165.0702 C13H9+ 1 165.0699 1.69
167.0731 C12H9N+ 1 167.073 0.72
167.0853 C13H11+ 1 167.0855 -1.3
168.0808 C12H10N+ 1 168.0808 0.1
172.0757 C11H10NO+ 1 172.0757 0.3
173.0837 C11H11NO+ 1 173.0835 1.2
173.0965 C12H13O+ 1 173.0961 2.5
180.0809 C13H10N+ 1 180.0808 0.44
182.0964 C13H12N+ 2 182.0964 -0.28
183.0809 C13H11O+ 1 183.0804 2.52
186.0915 C12H12NO+ 1 186.0913 0.66
187.0991 C12H13NO+ 2 187.0992 -0.22
193.0889 C14H11N+ 1 193.0886 1.52
194.0965 C14H12N+ 2 194.0964 0.6
196.0757 C13H10NO+ 2 196.0757 0.06
201.0912 C13H13O2+ 1 201.091 0.81
204.0808 C15H10N+ 2 204.0808 0.05
208.0758 C14H10NO+ 2 208.0757 0.64
209.0835 C14H11NO+ 2 209.0835 -0.14
210.0912 C14H12NO+ 2 210.0913 -0.55
220.0756 C15H10NO+ 2 220.0757 -0.61
222.0917 C15H12NO+ 2 222.0913 1.65
268.1121 C20H14N+ 2 268.1121 -0.07
280.1129 C21H14N+ 2 280.1121 3.09
286.123 C20H16NO+ 2 286.1226 1.34
296.1075 C21H14NO+ 2 296.107 1.66
297.1153 C21H15NO+ 2 297.1148 1.62
298.1228 C21H16NO+ 2 298.1226 0.55
310.1227 C22H16NO+ 2 310.1226 0.1
314.1177 C21H16NO2+ 2 314.1176 0.57
315.125 C21H17NO2+ 2 315.1254 -1.3
322.1438 C20H20NO3+ 2 322.1438 0.22
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
50.0152 3684.5 1
51.0231 3657.5 1
53.0386 41797.4 22
55.0179 4899.7 2
55.0542 32419.9 17
65.0385 7422.2 4
69.0334 21038.9 11
77.0383 16636.3 8
79.0542 7913.4 4
81.0335 6769.8 3
83.0492 332509.8 179
84.0571 7740.3 4
91.0543 60295.2 32
92.0495 3511.1 1
93.07 17721.6 9
94.0414 6442.2 3
95.0492 125364.2 67
103.0543 10686.7 5
104.0495 1848838 999
105.0335 923707.7 499
105.0444 50917.4 27
107.0492 25906.3 13
115.0543 13670.9 7
116.062 2870.9 1
117.0575 3033.9 1
117.0699 52929.1 28
118.065 2718.2 1
119.0492 9691.3 5
120.0444 14803 7
121.0287 4092 2
121.0648 27616.8 14
122.06 15938.3 8
123.0441 9833.7 5
128.0621 36030.4 19
129.0699 9374.1 5
130.0291 5500.6 2
130.0653 16263.3 8
131.0491 6138.8 3
131.0855 11353.6 6
132.0443 7700.8 4
136.0758 20527.1 11
137.0599 2932.9 1
141.0698 9412.6 5
143.073 67115.8 36
144.0808 639910.2 345
145.0649 11737.7 6
147.0555 4441.2 2
147.0806 11184.2 6
149.06 25063.6 13
153.0699 6189.8 3
155.0605 7921.2 4
158.0606 12342 6
158.0965 43207 23
159.0807 10520.2 5
165.0702 8652.6 4
167.0731 6843.6 3
167.0853 12370.7 6
168.0808 12304.7 6
172.0757 151136.6 81
173.0837 6454.4 3
173.0965 7137.9 3
180.0809 20105.5 10
182.0964 12199.2 6
183.0809 4235.9 2
186.0915 1481517.4 800
187.0991 55943.1 30
193.0889 26739 14
194.0965 54179.4 29
196.0757 14687.6 7
201.0912 4779.7 2
204.0808 8362.1 4
208.0758 168956.2 91
209.0835 16754.2 9
210.0912 18684.9 10
220.0756 8400.7 4
222.0917 18680.5 10
268.1121 7492.5 4
280.1129 6314.9 3
286.123 7124.7 3
296.1075 5916.2 3
297.1153 3536.4 1
298.1228 21625.1 11
310.1227 3666.9 1
314.1177 34316.5 18
315.125 11452.2 6
322.1438 27343.7 14
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