ACCESSION: MSBNK-Eawag-EQ301905
RECORD_TITLE: Fexofenadine; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-002f-2900000000-01de1f32826ab5569301
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.22
  74.0601 C3H8NO+ 1 74.06 0.81
  77.0384 C6H5+ 1 77.0386 -1.64
  79.0543 C6H7+ 1 79.0542 0.55
  80.0495 C5H6N+ 1 80.0495 -0.07
  81.0699 C6H9+ 1 81.0699 -0.21
  82.0652 C5H8N+ 1 82.0651 0.54
  83.0729 C5H9N+ 1 83.073 -0.13
  84.0808 C5H10N+ 1 84.0808 0.29
  85.0884 C5H11N+ 1 85.0886 -2.24
  87.044 C4H7O2+ 1 87.0441 -0.18
  91.0542 C7H7+ 1 91.0542 -0.07
  93.0698 C7H9+ 1 93.0699 -0.5
  94.0651 C6H8N+ 1 94.0651 0.05
  95.0491 C6H7O+ 1 95.0491 0.09
  95.073 C6H9N+ 1 95.073 0.73
  96.0808 C6H10N+ 1 96.0808 0.25
  98.0964 C6H12N+ 1 98.0964 0.04
  103.0543 C8H7+ 1 103.0542 0.91
  104.0623 C8H8+ 1 104.0621 2.29
  105.0335 C7H5O+ 1 105.0335 -0.3
  105.0699 C8H9+ 1 105.0699 0.41
  107.0491 C7H7O+ 1 107.0491 -0.11
  108.0808 C7H10N+ 1 108.0808 -0.05
  110.0964 C7H12N+ 1 110.0964 -0.51
  115.0542 C9H7+ 1 115.0542 -0.14
  116.062 C9H8+ 1 116.0621 -0.45
  117.0699 C9H9+ 1 117.0699 -0.23
  118.0777 C9H10+ 1 118.0777 -0.18
  119.0855 C9H11+ 1 119.0855 -0.31
  120.0807 C8H10N+ 1 120.0808 -0.21
  121.0285 C7H5O2+ 1 121.0284 0.45
  121.0649 C8H9O+ 1 121.0648 1.23
  121.0885 C8H11N+ 1 121.0886 -0.42
  122.0963 C8H12N+ 1 122.0964 -0.78
  124.112 C8H14N+ 1 124.1121 -0.29
  128.0621 C10H8+ 1 128.0621 0.22
  129.0699 C10H9+ 1 129.0699 0.03
  130.0778 C10H10+ 1 130.0777 0.91
  131.0856 C10H11+ 1 131.0855 0.41
  132.081 C9H10N+ 1 132.0808 1.47
  132.0933 C10H12+ 1 132.0934 -0.69
  133.0647 C9H9O+ 1 133.0648 -0.39
  133.1012 C10H13+ 1 133.1012 0.1
  134.0962 C9H12N+ 1 134.0964 -1.76
  141.0699 C11H9+ 1 141.0699 0.17
  142.0778 C11H10+ 1 142.0777 0.97
  143.0856 C11H11+ 1 143.0855 0.44
  145.0648 C10H9O+ 1 145.0648 -0.15
  145.1012 C11H13+ 1 145.1012 0.37
  146.0727 C10H10O+ 1 146.0726 0.37
  147.0805 C10H11O+ 1 147.0804 0.06
  152.062 C12H8+ 1 152.0621 -0.41
  153.0701 C12H9+ 1 153.0699 1.13
  154.0778 C12H10+ 1 154.0777 0.38
  155.0605 C10H7N2+ 1 155.0604 0.61
  155.0855 C12H11+ 1 155.0855 -0.43
  156.0934 C12H12+ 1 156.0934 0.37
  157.1012 C12H13+ 1 157.1012 0.21
  158.0968 C11H12N+ 1 158.0964 2.11
  159.1169 C12H15+ 1 159.1168 0.59
  165.0699 C13H9+ 1 165.0699 -0.16
  166.0778 C13H10+ 1 166.0777 0.71
  167.0856 C13H11+ 1 167.0855 0.26
  169.1012 C13H13+ 1 169.1012 -0.04
  170.0966 C12H12N+ 1 170.0964 0.85
  171.1168 C13H15+ 1 171.1168 -0.1
  172.1117 C12H14N+ 1 172.1121 -2.13
  173.1324 C13H17+ 1 173.1325 -0.73
  177.091 C11H13O2+ 1 177.091 -0.03
  178.0777 C14H10+ 1 178.0777 0.05
  179.0855 C14H11+ 1 179.0855 -0.21
  181.1014 C14H13+ 1 181.1012 1.4
  183.117 C14H15+ 1 183.1168 0.95
  184.0885 C13H12O+ 1 184.0883 1.21
  184.1122 C13H14N+ 1 184.1121 0.4
  188.1198 C13H16O+ 1 188.1196 1.08
  189.1271 C13H17O+ 1 189.1274 -1.54
  190.0778 C15H10+ 1 190.0777 0.67
  191.0703 C11H11O3+ 1 191.0703 0.31
  191.0852 C15H11+ 1 191.0855 -1.87
  199.112 C14H15O+ 1 199.1117 1.1
  200.1432 C14H18N+ 1 200.1434 -0.78
  202.0779 C16H10+ 1 202.0777 0.98
  203.0853 C16H11+ 1 203.0855 -1.07
  204.0932 C16H12+ 1 204.0934 -0.79
  205.1012 C16H13+ 1 205.1012 -0.08
  215.0854 C17H11+ 1 215.0855 -0.45
  216.0937 C17H12+ 1 216.0934 1.57
  217.1016 C17H13+ 1 217.1012 1.72
  218.1091 C17H14+ 1 218.109 0.5
  219.1172 C17H15+ 1 219.1168 1.7
  231.1171 C18H15+ 1 231.1168 1.18
  233.1176 C14H17O3+ 1 233.1172 1.76
  260.1437 C19H18N+ 1 260.1434 1.32
  260.1648 C16H22NO2+ 1 260.1645 1.17
  262.1589 C19H20N+ 1 262.159 -0.56
  274.1599 C20H20N+ 1 274.159 3.04
  288.1752 C21H22N+ 1 288.1747 1.82
  298.1804 C19H24NO2+ 1 298.1802 0.92
  450.243 C31H32NO2+ 1 450.2428 0.63
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  70.0651 1368021.8 26
  74.0601 122546.8 2
  77.0384 145150.9 2
  79.0543 1016070.5 20
  80.0495 2608965.4 51
  81.0699 520342.5 10
  82.0652 5202111.9 102
  83.0729 1223381.3 24
  84.0808 817579 16
  85.0884 150067.3 2
  87.044 2282347.6 45
  91.0542 50666732.9 999
  93.0698 562630.4 11
  94.0651 1627401.1 32
  95.0491 529350.6 10
  95.073 224486.1 4
  96.0808 4485664.2 88
  98.0964 3171761.5 62
  103.0543 1919103.2 37
  104.0623 126301.9 2
  105.0335 479858.3 9
  105.0699 7584616 149
  107.0491 4325016 85
  108.0808 730349.4 14
  110.0964 594613.9 11
  115.0542 8523194.4 168
  116.062 4963863.6 97
  117.0699 8634005.3 170
  118.0777 143683.1 2
  119.0855 636230.1 12
  120.0807 1357604.7 26
  121.0285 297553.5 5
  121.0649 147255.6 2
  121.0885 137796 2
  122.0963 1791016.3 35
  124.112 2369614.6 46
  128.0621 17188679.7 338
  129.0699 37961572.9 748
  130.0778 3582150.2 70
  131.0856 38671334.8 762
  132.081 228466.1 4
  132.0933 656053.3 12
  133.0647 319573.6 6
  133.1012 2015970 39
  134.0962 138590 2
  141.0699 6031148.1 118
  142.0778 4584950 90
  143.0856 35001619.3 690
  145.0648 1289159.5 25
  145.1012 5892671.7 116
  146.0727 1078008.7 21
  147.0805 541129.3 10
  152.062 665278.6 13
  153.0701 971754 19
  154.0778 137702.6 2
  155.0605 1028613.2 20
  155.0855 2442036.4 48
  156.0934 5329705.7 105
  157.1012 2103892.9 41
  158.0968 305107.9 6
  159.1169 650936 12
  165.0699 1400001.7 27
  166.0778 1199978.4 23
  167.0856 2597955.1 51
  169.1012 2593654.9 51
  170.0966 1603655.1 31
  171.1168 46361992 914
  172.1117 579039.7 11
  173.1324 1402616.7 27
  177.091 1439091.8 28
  178.0777 812635.9 16
  179.0855 661577.3 13
  181.1014 213222.1 4
  183.117 320431.5 6
  184.0885 171997.6 3
  184.1122 507778.6 10
  188.1198 209060.8 4
  189.1271 891847.3 17
  190.0778 657778.2 12
  191.0703 7927122 156
  191.0852 1526747.5 30
  199.112 151442.4 2
  200.1432 202058.7 3
  202.0779 213453.5 4
  203.0853 1932503.6 38
  204.0932 1525226.4 30
  205.1012 1454945.1 28
  215.0854 1068159.2 21
  216.0937 1208178.3 23
  217.1016 811825.5 16
  218.1091 1263733.8 24
  219.1172 599633.9 11
  231.1171 670930 13
  233.1176 1034191.7 20
  260.1437 295346.3 5
  260.1648 270491.4 5
  262.1589 1482548.1 29
  274.1599 176456.1 3
  288.1752 232303 4
  298.1804 727555.4 14
  450.243 531724.1 10
//