ACCESSION: MSBNK-Eawag-EQ301903
RECORD_TITLE: Fexofenadine; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-00xr-1920200000-1163d721ce08480aea71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 0.2
  80.0495 C5H6N+ 1 80.0495 0.05
  82.0651 C5H8N+ 1 82.0651 -0.43
  83.073 C5H9N+ 1 83.073 0.35
  84.0809 C5H10N+ 1 84.0808 1.36
  87.044 C4H7O2+ 1 87.0441 -0.41
  91.0542 C7H7+ 1 91.0542 -0.73
  94.0651 C6H8N+ 1 94.0651 -0.17
  95.0729 C6H9N+ 1 95.073 -0.64
  96.0807 C6H10N+ 1 96.0808 -0.89
  98.0963 C6H12N+ 1 98.0964 -1.08
  103.0542 C8H7+ 1 103.0542 0.03
  105.0698 C8H9+ 1 105.0699 -0.44
  107.0491 C7H7O+ 1 107.0491 -0.39
  109.0884 C7H11N+ 1 109.0886 -1.38
  110.0964 C7H12N+ 1 110.0964 -0.42
  111.1042 C7H13N+ 1 111.1043 -0.1
  115.0538 C9H7+ 1 115.0542 -3.53
  116.0619 C9H8+ 1 116.0621 -1.74
  117.0697 C9H9+ 1 117.0699 -1.08
  119.0855 C9H11+ 1 119.0855 -0.39
  120.0808 C8H10N+ 1 120.0808 0.2
  121.0882 C8H11N+ 1 121.0886 -3.23
  122.0962 C8H12N+ 1 122.0964 -1.6
  124.112 C8H14N+ 1 124.1121 -0.45
  128.0619 C10H8+ 1 128.0621 -1.03
  129.0697 C10H9+ 1 129.0699 -0.98
  130.0777 C10H10+ 1 130.0777 0.14
  131.0855 C10H11+ 1 131.0855 -0.59
  132.0807 C9H10N+ 1 132.0808 -0.27
  133.1012 C10H13+ 1 133.1012 0.17
  134.0963 C9H12N+ 1 134.0964 -1.24
  141.07 C11H9+ 1 141.0699 0.59
  142.0777 C11H10+ 1 142.0777 0.06
  143.0855 C11H11+ 1 143.0855 -0.33
  145.1011 C11H13+ 1 145.1012 -0.46
  147.0804 C10H11O+ 1 147.0804 -0.01
  155.0853 C12H11+ 1 155.0855 -1.46
  156.0935 C12H12+ 1 156.0934 0.82
  157.1013 C12H13+ 1 157.1012 1.04
  159.1166 C12H15+ 1 159.1168 -1.3
  167.0857 C13H11+ 1 167.0855 0.8
  169.1012 C13H13+ 1 169.1012 0.08
  170.0965 C12H12N+ 1 170.0964 0.61
  171.1167 C13H15+ 1 171.1168 -0.57
  172.1121 C12H14N+ 1 172.1121 0.08
  173.1324 C13H17+ 1 173.1325 -0.5
  174.1277 C12H16N+ 1 174.1277 -0.21
  177.0909 C11H13O2+ 1 177.091 -0.37
  178.0773 C14H10+ 1 178.0777 -2.14
  181.1012 C14H13+ 1 181.1012 0.29
  183.1168 C14H15+ 1 183.1168 0.02
  184.1122 C13H14N+ 1 184.1121 0.62
  189.1274 C13H17O+ 1 189.1274 -0.11
  191.0702 C11H11O3+ 1 191.0703 -0.37
  191.0856 C15H11+ 1 191.0855 0.12
  199.1119 C14H15O+ 1 199.1117 0.9
  200.1432 C14H18N+ 1 200.1434 -0.83
  202.1587 C14H20N+ 1 202.159 -1.46
  203.0857 C16H11+ 1 203.0855 0.85
  204.0931 C16H12+ 1 204.0934 -1.28
  205.1012 C16H13+ 1 205.1012 0.02
  212.143 C15H18N+ 1 212.1434 -1.87
  215.0856 C17H11+ 1 215.0855 0.34
  216.0933 C17H12+ 1 216.0934 -0.01
  217.1221 C14H17O2+ 1 217.1223 -0.95
  218.109 C17H14+ 1 218.109 -0.01
  219.1166 C17H15+ 1 219.1168 -0.99
  229.1011 C18H13+ 1 229.1012 -0.42
  231.1167 C18H15+ 1 231.1168 -0.72
  233.1172 C14H17O3+ 1 233.1172 -0.22
  246.1486 C15H20NO2+ 1 246.1489 -1.24
  247.136 C18H17N+ 1 247.1356 1.74
  248.1434 C18H18N+ 1 248.1434 0.18
  250.1591 C18H20N+ 1 250.159 0.18
  252.175 C18H22N+ 1 252.1747 1.48
  258.1494 C16H20NO2+ 1 258.1489 1.99
  260.1432 C19H18N+ 1 260.1434 -0.75
  260.1644 C16H22NO2+ 1 260.1645 -0.21
  262.159 C19H20N+ 1 262.159 -0.25
  272.1645 C17H22NO2+ 1 272.1645 -0.02
  276.1604 C16H22NO3+ 1 276.1594 3.69
  276.1742 C20H22N+ 1 276.1747 -1.54
  280.1696 C19H22NO+ 1 280.1696 0.14
  288.1747 C21H22N+ 1 288.1747 -0.06
  298.1801 C19H24NO2+ 1 298.1802 -0.32
  300.1952 C19H26NO2+ 1 300.1958 -1.88
  450.2415 C31H32NO2+ 1 450.2428 -2.88
  466.2738 C32H36NO2+ 1 466.2741 -0.61
  484.2843 C32H38NO3+ 1 484.2846 -0.74
  502.2953 C32H40NO4+ 1 502.2952 0.23
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  59.0492 2155969.476 18
  68.0494 1270766.041 10
  70.0651 671239.4 5
  80.0495 1003164.2 8
  82.0651 4020639 34
  83.073 833209.9 7
  84.0809 259017 2
  87.044 4321757 36
  91.0542 13014928 110
  94.0651 876470.7 7
  95.0729 267128.9 2
  96.0807 2248384.3 19
  98.0963 1427276.7 12
  103.0542 235389.8 2
  105.0698 2126780.6 18
  107.0491 1026470 8
  109.0884 173757.7 1
  110.0964 220636.4 1
  111.1042 1325118.8 11
  115.0538 970175.3 8
  116.0619 302839.6 2
  117.0697 2608570.6 22
  119.0855 172963.4 1
  120.0808 562698.8 4
  121.0882 147507.4 1
  122.0962 2103625 17
  124.112 2427943 20
  128.0619 1146729.5 9
  129.0697 11840420.9 100
  130.0777 820826.8 6
  131.0855 39005168.6 331
  132.0807 746127.6 6
  133.1012 705069.2 5
  134.0963 190847.6 1
  141.07 771231.2 6
  142.0777 215316.4 1
  143.0855 9242232.5 78
  145.1011 1754083.7 14
  147.0804 493972.2 4
  155.0853 1255651.1 10
  156.0935 313991.8 2
  157.1013 720582.2 6
  159.1166 202302.2 1
  167.0857 2064535.9 17
  169.1012 1345444.9 11
  170.0965 637315.3 5
  171.1167 117514624.7 999
  172.1121 276523.7 2
  173.1324 2185261.9 18
  174.1277 132208.1 1
  177.0909 3605964.7 30
  178.0773 221343.5 1
  181.1012 1221256.1 10
  183.1168 764194.2 6
  184.1122 254191.8 2
  189.1274 3012244.7 25
  191.0702 4043510.7 34
  191.0856 725126.9 6
  199.1119 1024378.2 8
  200.1432 782573.5 6
  202.1587 222225.3 1
  203.0857 165763.4 1
  204.0931 969732.1 8
  205.1012 1712421.7 14
  212.143 135399.2 1
  215.0856 220161.1 1
  216.0933 943965.1 8
  217.1221 978983 8
  218.109 582817.1 4
  219.1166 1183386.2 10
  229.1011 193302.8 1
  231.1167 951855.6 8
  233.1172 8674830.5 73
  246.1486 1278951.1 10
  247.136 230569.7 1
  248.1434 579125.9 4
  250.1591 4345089.3 36
  252.175 300004.7 2
  258.1494 568767.2 4
  260.1432 452987.3 3
  260.1644 3304830.3 28
  262.159 16324686.3 138
  272.1645 1914907.1 16
  276.1604 183924.1 1
  276.1742 455850.6 3
  280.1696 974434.3 8
  288.1747 2812307.5 23
  298.1801 6023575.7 51
  300.1952 253957.3 2
  450.2415 206647.2 1
  466.2738 61178867.6 520
  484.2843 7894915.2 67
  502.2953 141372.2 1
//