ACCESSION: MSBNK-Eawag-EQ301906
RECORD_TITLE: Fexofenadine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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: splash10-002f-3900000000-72f624b2d6e05d29cb72
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.37
77.0386 C6H5+ 1 77.0386 0.56
79.0542 C6H7+ 1 79.0542 0.3
80.0495 C5H6N+ 1 80.0495 0.55
81.0699 C6H9+ 1 81.0699 0.66
82.0651 C5H8N+ 1 82.0651 0.17
83.073 C5H9N+ 1 83.073 0.83
84.0809 C5H10N+ 1 84.0808 1
87.0441 C4H7O2+ 1 87.0441 0.05
89.0384 C7H5+ 1 89.0386 -1.42
91.0542 C7H7+ 1 91.0542 0.26
93.07 C7H9+ 1 93.0699 1.43
94.0651 C6H8N+ 1 94.0651 0.05
95.0491 C6H7O+ 1 95.0491 -0.33
96.0808 C6H10N+ 1 96.0808 0.15
98.0965 C6H12N+ 1 98.0964 0.76
103.0543 C8H7+ 1 103.0542 0.61
104.0621 C8H8+ 1 104.0621 0.37
105.0333 C7H5O+ 1 105.0335 -1.53
105.0699 C8H9+ 1 105.0699 0.6
107.0492 C7H7O+ 1 107.0491 0.74
108.0809 C7H10N+ 1 108.0808 0.87
110.0966 C7H12N+ 1 110.0964 1.31
115.0542 C9H7+ 1 115.0542 0.03
116.0621 C9H8+ 1 116.0621 0.07
117.0699 C9H9+ 1 117.0699 0.03
118.0776 C9H10+ 1 118.0777 -0.61
119.0856 C9H11+ 1 119.0855 0.53
120.0808 C8H10N+ 1 120.0808 0.54
121.0284 C7H5O2+ 1 121.0284 -0.38
121.0646 C8H9O+ 1 121.0648 -1.25
122.0966 C8H12N+ 1 122.0964 1.34
124.1121 C8H14N+ 1 124.1121 -0.13
128.0621 C10H8+ 1 128.0621 0.3
129.0699 C10H9+ 1 129.0699 0.26
130.0778 C10H10+ 1 130.0777 0.76
131.0856 C10H11+ 1 131.0855 0.56
132.0935 C10H12+ 1 132.0934 0.82
133.0648 C9H9O+ 1 133.0648 -0.09
133.1013 C10H13+ 1 133.1012 0.93
141.0699 C11H9+ 1 141.0699 0.38
142.0779 C11H10+ 1 142.0777 1.04
143.0856 C11H11+ 1 143.0855 0.79
144.0808 C10H10N+ 1 144.0808 0.03
145.0649 C10H9O+ 1 145.0648 0.61
145.1012 C11H13+ 1 145.1012 0.16
146.0725 C10H10O+ 1 146.0726 -0.59
146.1091 C11H14+ 1 146.109 0.4
147.0805 C10H11O+ 1 147.0804 0.67
152.0622 C12H8+ 1 152.0621 1.11
153.0699 C12H9+ 1 153.0699 0.35
154.0777 C12H10+ 1 154.0777 -0.34
155.0604 C10H7N2+ 1 155.0604 0.16
155.0856 C12H11+ 1 155.0855 0.67
156.0934 C12H12+ 1 156.0934 0.57
157.1013 C12H13+ 1 157.1012 0.85
159.117 C12H15+ 1 159.1168 0.77
165.07 C13H9+ 1 165.0699 0.75
166.0778 C13H10+ 1 166.0777 0.71
167.0855 C13H11+ 1 167.0855 0.08
169.1013 C13H13+ 1 169.1012 0.79
170.0965 C12H12N+ 1 170.0964 0.67
171.1169 C13H15+ 1 171.1168 0.25
173.1328 C13H17+ 1 173.1325 1.63
177.0914 C11H13O2+ 1 177.091 2.17
178.078 C14H10+ 1 178.0777 1.62
179.085 C14H11+ 1 179.0855 -3
181.1011 C14H13+ 1 181.1012 -0.2
190.0776 C15H10+ 1 190.0777 -0.64
191.0703 C11H11O3+ 1 191.0703 0.21
191.0848 C15H11+ 1 191.0855 -3.8
202.0776 C16H10+ 1 202.0777 -0.75
203.0855 C16H11+ 1 203.0855 -0.13
204.0934 C16H12+ 1 204.0934 0.19
205.1011 C16H13+ 1 205.1012 -0.37
210.1269 C15H16N+ 1 210.1277 -4.12
215.0858 C17H11+ 1 215.0855 1.08
217.1013 C17H13+ 1 217.1012 0.48
218.1091 C17H14+ 1 218.109 0.59
231.1162 C18H15+ 1 231.1168 -2.71
246.1275 C18H16N+ 1 246.1277 -0.92
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
70.0651 1109332.3 17
77.0386 268074.2 4
79.0542 2200291.7 34
80.0495 2062641 32
81.0699 640871.8 10
82.0651 4067297.5 64
83.073 972094.3 15
84.0809 1105363.1 17
87.0441 581228 9
89.0384 157450.6 2
91.0542 62816531 999
93.07 246518.2 3
94.0651 2147170.4 34
95.0491 1465486.9 23
96.0808 3512948.6 55
98.0965 2747634.7 43
103.0543 3467753.4 55
104.0621 153886.7 2
105.0333 539520.8 8
105.0699 6293627.4 100
107.0492 4389567.3 69
108.0809 167152.4 2
110.0966 265428.2 4
115.0542 12712300 202
116.0621 7475908.7 118
117.0699 10833937.7 172
118.0776 723513.5 11
119.0856 544236.6 8
120.0808 952028.4 15
121.0284 214887.1 3
121.0646 204263.8 3
122.0966 948549 15
124.1121 756337.2 12
128.0621 29365511.1 467
129.0699 29962832.8 476
130.0778 3836364.5 61
131.0856 19902034.5 316
132.0935 628177 9
133.0648 187344.3 2
133.1013 639915.9 10
141.0699 9084769.2 144
142.0779 4983539.1 79
143.0856 26058844.4 414
144.0808 149946.9 2
145.0649 2893003.4 46
145.1012 3233683.5 51
146.0725 1785058 28
146.1091 154905.4 2
147.0805 191062.2 3
150.0677 832270.281 13
152.0622 1368790.6 21
153.0699 716459.6 11
154.0777 804175.3 12
155.0604 2417211.9 38
155.0856 1951233.6 31
156.0934 5280337.9 83
157.1013 822448.3 13
159.117 296013.2 4
165.07 1999700.7 31
166.0778 958349.5 15
167.0855 1166396.8 18
169.1013 1320144.8 20
170.0965 1565763.3 24
171.1169 10702215.6 170
173.1328 199665.8 3
177.0914 227849 3
178.078 1392033 22
179.085 184404.2 2
181.1011 130145.2 2
190.0776 616846.1 9
191.0703 4380821.9 69
191.0848 905475.3 14
202.0776 925491.9 14
203.0855 2581541.8 41
204.0934 1633603.4 25
205.1011 559975.2 8
210.1269 140261.6 2
215.0858 1318488.5 20
217.1013 898068 14
218.1091 309216.3 4
231.1162 159196.8 2
246.1275 250713 3
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