ACCESSION: MSBNK-LCSB-LU050805
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 10505
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10503
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 20.146 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 8210335.125
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: splash10-0zfr-1900000000-d1453b94893c14284d89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.08
51.023 C4H3+ 1 51.0229 0.67
53.0386 C4H5+ 1 53.0386 1.37
55.0179 C3H3O+ 1 55.0178 1.22
55.0543 C4H7+ 1 55.0542 0.58
65.0386 C5H5+ 1 65.0386 0.45
69.0335 C4H5O+ 1 69.0335 0.46
77.0385 C6H5+ 1 77.0386 -0.83
78.0464 C6H6+ 1 78.0464 -0.17
79.0542 C6H7+ 1 79.0542 -0.01
81.0335 C5H5O+ 1 81.0335 -0.16
83.0492 C5H7O+ 1 83.0491 0.68
84.0571 C5H8O+ 1 84.057 1.8
91.0543 C7H7+ 1 91.0542 0.94
92.0495 C6H6N+ 1 92.0495 0.4
93.07 C7H9+ 1 93.0699 1.12
94.0415 C6H6O+ 1 94.0413 1.71
95.0492 C6H7O+ 1 95.0491 0.91
103.0544 C8H7+ 1 103.0542 1.92
104.0496 C7H6N+ 1 104.0495 0.79
105.0336 C7H5O+ 1 105.0335 0.95
105.0447 C6H5N2+ 1 105.0447 -0.68
107.0492 C7H7O+ 1 107.0491 0.72
109.065 C7H9O+ 1 109.0648 2.24
115.0543 C9H7+ 1 115.0542 0.58
116.0495 C8H6N+ 1 116.0495 0.37
116.0622 C9H8+ 1 116.0621 1.07
117.0576 C8H7N+ 1 117.0573 2.43
117.07 C9H9+ 1 117.0699 0.84
118.0654 C8H8N+ 1 118.0651 2.05
119.0491 C8H7O+ 1 119.0491 -0.13
120.0446 C7H6NO+ 1 120.0444 2.03
121.065 C8H9O+ 1 121.0648 1.39
122.06 C7H8NO+ 1 122.06 -0.12
123.0441 C7H7O2+ 1 123.0441 0.33
127.0543 C10H7+ 1 127.0542 0.88
128.0622 C10H8+ 1 128.0621 1.14
129.0699 C10H9+ 1 129.0699 0.33
130.0289 C8H4NO+ 1 130.0287 1.13
130.0651 C9H8N+ 1 130.0651 -0.1
131.0493 C9H7O+ 1 131.0491 0.89
131.0858 C10H11+ 1 131.0855 1.88
132.0444 C8H6NO+ 1 132.0444 0.35
134.06 C8H8NO+ 1 134.06 -0.52
136.0759 C8H10NO+ 1 136.0757 1.77
137.0598 C8H9O2+ 1 137.0597 0.6
141.0699 C11H9+ 1 141.0699 0.52
143.0731 C10H9N+ 1 143.073 0.99
144.0809 C10H10N+ 1 144.0808 0.9
145.065 C10H9O+ 1 145.0648 1.37
146.0603 C9H8NO+ 1 146.06 1.51
147.0554 C8H7N2O+ 1 147.0553 1.02
147.0805 C10H11O+ 1 147.0804 0.67
149.06 C9H9O2+ 1 149.0597 1.98
152.0621 C12H8+ 1 152.0621 0.47
153.0702 C12H9+ 1 153.0699 2.28
155.0606 C10H7N2+ 1 155.0604 1.35
158.0602 C10H8NO+ 1 158.06 1.04
158.0966 C11H12N+ 1 158.0964 0.98
159.0805 C11H11O+ 1 159.0804 0.27
165.0699 C13H9+ 1 165.0699 0.31
167.073 C12H9N+ 1 167.073 0.36
167.0853 C13H11+ 1 167.0855 -1.4
168.0811 C12H10N+ 1 168.0808 1.82
172.0758 C11H10NO+ 1 172.0757 0.84
178.0781 C14H10+ 1 178.0777 2.03
180.0808 C13H10N+ 2 180.0808 0.02
181.0649 C13H9O+ 1 181.0648 0.74
181.0892 C13H11N+ 1 181.0886 3.24
183.0805 C13H11O+ 1 183.0804 0.1
186.0915 C12H12NO+ 1 186.0913 0.99
187.0994 C12H13NO+ 1 187.0992 1.49
192.0805 C14H10N+ 2 192.0808 -1.43
193.0889 C14H11N+ 1 193.0886 1.6
194.0966 C14H12N+ 2 194.0964 0.67
196.0759 C13H10NO+ 2 196.0757 0.84
204.0808 C15H10N+ 2 204.0808 0.05
208.076 C14H10NO+ 2 208.0757 1.37
209.0841 C14H11NO+ 1 209.0835 2.56
210.0918 C14H12NO+ 2 210.0913 2.07
220.0761 C15H10NO+ 2 220.0757 1.74
222.0912 C15H12NO+ 2 222.0913 -0.62
236.0713 C15H10NO2+ 2 236.0706 3.09
268.1127 C20H14N+ 2 268.1121 2.32
280.1136 C21H14N+ 1 280.1121 5.59
296.107 C21H14NO+ 2 296.107 0.11
298.1232 C21H16NO+ 2 298.1226 1.88
314.1172 C21H16NO2+ 2 314.1176 -1.18
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
50.0151 5058.3 3
51.023 6012.3 4
53.0386 78118.7 52
55.0179 8020.5 5
55.0543 38479.2 25
65.0386 9465.7 6
69.0335 35507.2 23
77.0385 27943.6 18
78.0464 2857.6 1
79.0542 7139.4 4
81.0335 8925 5
83.0492 166063.2 110
84.0571 4823.6 3
91.0543 92969.4 61
92.0495 4575.8 3
93.07 16491 10
94.0415 8359.1 5
95.0492 237721.3 158
103.0544 18412.4 12
104.0496 1499979.5 999
105.0336 751019.4 500
105.0447 84936.4 56
107.0492 25522.7 16
109.065 3647.8 2
115.0543 29663.1 19
116.0495 5499.3 3
116.0622 5885.8 3
117.0576 12031.3 8
117.07 80089.8 53
118.0654 4360 2
119.0491 7384.9 4
120.0446 11228.4 7
121.065 12418.8 8
122.06 7640.6 5
123.0441 3673.6 2
127.0543 4112.6 2
128.0622 44902.4 29
129.0699 15136.9 10
130.0289 20990.8 13
130.0651 18879.9 12
131.0493 6308.4 4
131.0858 9596.9 6
132.0444 5650.1 3
134.06 5339.9 3
136.0759 13501.3 8
137.0598 5947 3
141.0699 13840.3 9
143.0731 93289.9 62
144.0809 305597.6 203
145.065 20374.5 13
146.0603 3067.3 2
147.0554 6943.9 4
147.0805 3824 2
149.06 4142.2 2
152.0621 7517.4 5
153.0702 9789.9 6
155.0606 20069.9 13
158.0602 7088.6 4
158.0966 37619.8 25
159.0805 4565.8 3
165.0699 16363.3 10
167.073 15252.2 10
167.0853 12650.9 8
168.0811 12496.1 8
172.0758 150317.5 100
178.0781 4551.8 3
180.0808 42876.2 28
181.0649 3811.2 2
181.0892 2886.5 1
183.0805 3716.7 2
186.0915 297107 197
187.0994 6848.1 4
192.0805 3615.9 2
193.0889 22929.8 15
194.0966 16287.8 10
196.0759 21506.7 14
204.0808 12119.5 8
208.076 70966.9 47
209.0841 3126.8 2
210.0918 6348.8 4
220.0761 9491.1 6
222.0912 4829.6 3
236.0713 3559.5 2
268.1127 9969.8 6
280.1136 4074.3 2
296.107 6518.7 4
298.1232 10879.6 7
314.1172 12083.6 8
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