ACCESSION: MSBNK-Eawag-EQ301904
RECORD_TITLE: Fexofenadine; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3019
CH$NAME: Fexofenadine
CH$NAME: 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]-1-piperidinyl]butyl]phenyl]-2-methylpropanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C32H39NO4
CH$EXACT_MASS: 501.28791
CH$SMILES: CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O
CH$IUPAC: InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)
CH$LINK: CAS
83799-24-0
CH$LINK: HMDB
HMDB05030
CH$LINK: KEGG
C06999
CH$LINK: PUBCHEM
CID:3348
CH$LINK: INCHIKEY
RWTNPBWLLIMQHL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3231
CH$LINK: COMPTOX
DTXSID00861411
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 502.2954
MS$FOCUSED_ION: PRECURSOR_M/Z 502.2952
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00di-1910000000-c593678096415da5efb2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.08
79.0543 C6H7+ 1 79.0542 0.67
80.0495 C5H6N+ 1 80.0495 0.05
81.0699 C6H9+ 1 81.0699 0.16
82.0651 C5H8N+ 1 82.0651 0.17
83.073 C5H9N+ 1 83.073 0.47
84.0807 C5H10N+ 1 84.0808 -1.26
87.0441 C4H7O2+ 1 87.0441 0.16
89.0384 C7H5+ 1 89.0386 -1.53
91.0542 C7H7+ 1 91.0542 -0.18
94.0651 C6H8N+ 1 94.0651 0.15
95.0492 C6H7O+ 1 95.0491 0.2
95.073 C6H9N+ 1 95.073 0.1
96.0808 C6H10N+ 1 96.0808 -0.06
98.0964 C6H12N+ 1 98.0964 -0.26
103.0543 C8H7+ 1 103.0542 0.32
105.0699 C8H9+ 1 105.0699 0.41
107.0491 C7H7O+ 1 107.0491 0.08
108.0808 C7H10N+ 1 108.0808 0.41
109.0887 C7H11N+ 1 109.0886 1
110.0963 C7H12N+ 1 110.0964 -1.14
111.1042 C7H13N+ 1 111.1043 -0.1
115.0542 C9H7+ 1 115.0542 -0.58
116.0619 C9H8+ 1 116.0621 -1.22
117.0698 C9H9+ 1 117.0699 -0.66
119.0855 C9H11+ 1 119.0855 -0.39
120.0807 C8H10N+ 1 120.0808 -0.88
121.0648 C8H9O+ 1 121.0648 -0.26
121.0885 C8H11N+ 1 121.0886 -1.16
122.0965 C8H12N+ 1 122.0964 0.2
124.1121 C8H14N+ 1 124.1121 0.03
128.0621 C10H8+ 1 128.0621 0.61
129.0699 C10H9+ 1 129.0699 0.03
130.0777 C10H10+ 1 130.0777 0.22
131.0856 C10H11+ 1 131.0855 0.41
132.0808 C9H10N+ 1 132.0808 0.18
132.0936 C10H12+ 1 132.0934 2.03
133.1011 C10H13+ 1 133.1012 -0.35
141.0699 C11H9+ 1 141.0699 0.24
142.0778 C11H10+ 1 142.0777 0.76
143.0856 C11H11+ 1 143.0855 0.37
144.0809 C10H10N+ 1 144.0808 1.07
145.0648 C10H9O+ 1 145.0648 -0.28
145.1012 C11H13+ 1 145.1012 0.44
146.1093 C11H14+ 1 146.109 1.84
147.0805 C10H11O+ 1 147.0804 0.6
152.0627 C12H8+ 1 152.0621 4.13
153.0698 C12H9+ 1 153.0699 -0.63
154.0777 C12H10+ 1 154.0777 -0.34
155.0604 C10H7N2+ 1 155.0604 -0.09
155.0856 C12H11+ 1 155.0855 0.21
156.0934 C12H12+ 1 156.0934 0.05
157.1013 C12H13+ 1 157.1012 0.85
158.0965 C11H12N+ 1 158.0964 0.28
159.117 C12H15+ 1 159.1168 1.15
165.0701 C13H9+ 1 165.0699 1.17
166.0777 C13H10+ 1 166.0777 -0.31
167.0856 C13H11+ 1 167.0855 0.2
169.1012 C13H13+ 1 169.1012 0.37
170.0964 C12H12N+ 1 170.0964 0.08
171.1168 C13H15+ 1 171.1168 -0.22
172.112 C12H14N+ 1 172.1121 -0.73
173.1325 C13H17+ 1 173.1325 0.31
174.1279 C12H16N+ 1 174.1277 1.23
177.091 C11H13O2+ 1 177.091 0.08
178.0778 C14H10+ 1 178.0777 0.27
179.0856 C14H11+ 1 179.0855 0.63
181.1011 C14H13+ 1 181.1012 -0.2
183.1168 C14H15+ 1 183.1168 0.07
184.0886 C13H12O+ 1 184.0883 1.87
184.112 C13H14N+ 1 184.1121 -0.25
188.1197 C13H16O+ 1 188.1196 0.92
189.1276 C13H17O+ 1 189.1274 1.37
191.0703 C11H11O3+ 1 191.0703 0.1
199.1118 C14H15O+ 1 199.1117 0.19
200.1432 C14H18N+ 1 200.1434 -0.88
202.1589 C14H20N+ 1 202.159 -0.67
203.0854 C16H11+ 1 203.0855 -0.48
204.0934 C16H12+ 1 204.0934 0.24
205.1013 C16H13+ 1 205.1012 0.6
212.1435 C15H18N+ 1 212.1434 0.73
215.0854 C17H11+ 1 215.0855 -0.5
216.0935 C17H12+ 1 216.0934 0.59
217.1017 C17H13+ 1 217.1012 2.23
217.1222 C14H17O2+ 1 217.1223 -0.49
218.1091 C17H14+ 1 218.109 0.31
219.1166 C17H15+ 1 219.1168 -1.04
229.1015 C18H13+ 1 229.1012 1.5
231.1166 C18H15+ 1 231.1168 -1.11
233.1173 C14H17O3+ 1 233.1172 0.51
246.1279 C18H16N+ 1 246.1277 0.63
246.1489 C15H20NO2+ 1 246.1489 0.14
247.1357 C18H17N+ 1 247.1356 0.52
248.1434 C18H18N+ 1 248.1434 0.14
250.1592 C18H20N+ 1 250.159 0.82
258.1488 C16H20NO2+ 1 258.1489 -0.21
260.1432 C19H18N+ 1 260.1434 -0.56
260.1646 C16H22NO2+ 1 260.1645 0.4
262.1591 C19H20N+ 1 262.159 0.28
272.1642 C17H22NO2+ 1 272.1645 -1.05
274.1586 C20H20N+ 1 274.159 -1.44
276.1746 C20H22N+ 1 276.1747 -0.17
288.1748 C21H22N+ 1 288.1747 0.29
298.1801 C19H24NO2+ 1 298.1802 -0.22
300.1959 C19H26NO2+ 1 300.1958 0.18
450.2433 C31H32NO2+ 1 450.2428 1.28
466.274 C32H36NO2+ 1 466.2741 -0.12
484.2853 C32H38NO3+ 1 484.2846 1.47
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
70.0651 1531983.5 11
79.0543 301235.8 2
80.0495 2728571.1 21
81.0699 190708.8 1
82.0651 6194721 48
83.073 2344395.7 18
84.0807 730466.7 5
87.0441 4505695.8 34
89.0384 141585.6 1
91.0542 32881142.4 255
94.0651 1708865.4 13
95.0492 159373.3 1
95.073 642491.7 4
96.0808 5261496.9 40
98.0964 2714282 21
103.0543 1240561.9 9
105.0699 5846511.2 45
107.0491 3727094.7 28
108.0808 828503.4 6
109.0887 193357.5 1
110.0963 587803.8 4
111.1042 1413763.2 10
115.0542 3411143.9 26
116.0619 2666706 20
117.0698 7154310.9 55
119.0855 577230.7 4
120.0807 1272073.8 9
121.0648 272263.8 2
121.0885 556683.3 4
122.0965 3479674 27
124.1121 4866949.2 37
128.0621 5386140.8 41
129.0699 32074142.6 249
130.0777 2135073.9 16
131.0856 61859994.2 480
132.0808 784434.2 6
132.0936 177396.4 1
133.1011 2159368.2 16
141.0699 2894287.2 22
142.0778 1643742.6 12
143.0856 27392896.9 212
144.0809 177046.2 1
145.0648 590725.3 4
145.1012 5596150.6 43
146.1093 162617.5 1
147.0805 586202.1 4
152.0627 148262.2 1
153.0698 732378.9 5
154.0777 242929.5 1
155.0604 532309.2 4
155.0856 2650516.2 20
156.0934 2345149.7 18
157.1013 1800338.1 13
158.0965 223438.6 1
159.117 940077.9 7
165.0701 714537.7 5
166.0777 532008.7 4
167.0856 3954272.5 30
169.1012 3016018.1 23
170.0964 1263676.6 9
171.1168 128625397.3 999
172.112 1021836 7
173.1325 3138236.6 24
174.1279 152832 1
177.091 4428212.7 34
178.0778 691055.2 5
179.0856 465086.7 3
181.1011 1051352.5 8
183.1168 723049.9 5
184.0886 294899.8 2
184.112 221021.3 1
188.1197 152288.5 1
189.1276 2258700.1 17
191.0703 9637589.5 74
199.1118 917870.1 7
200.1432 721189.3 5
202.1589 315890.4 2
203.0854 789360 6
204.0934 1776410.8 13
205.1013 2438870.5 18
212.1435 187008.4 1
215.0854 872478.4 6
216.0935 1929344.2 14
217.1017 374699.2 2
217.1222 807594.1 6
218.1091 1736618.3 13
219.1166 1458217.3 11
229.1015 188619.2 1
231.1166 1054529.4 8
233.1173 6039951 46
246.1279 186126.4 1
246.1489 836707.7 6
247.1357 550336.4 4
248.1434 527836.5 4
250.1592 1706984.5 13
258.1488 876831.7 6
260.1432 752917.2 5
260.1646 2321817 18
262.1591 9931435.3 77
272.1642 211446.1 1
274.1586 178865.8 1
276.1746 604988.9 4
288.1748 2490843.5 19
298.1801 4572576.5 35
300.1959 790100.2 6
450.2433 287811.7 2
466.274 12104510.8 94
484.2853 635737.7 4
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