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MassBank Record: EQ302505

Oxybutynin; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EQ302505
RECORD_TITLE: Oxybutynin; 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 3025

CH$NAME: Oxybutynin
CH$NAME: 2-cyclohexyl-2-hydroxy-2-phenyl-acetic acid 4-(diethylamino)but-2-ynyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H31NO3
CH$EXACT_MASS: 357.23039
CH$SMILES: CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O
CH$IUPAC: InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
CH$LINK: CAS 5633-20-5
CH$LINK: CHEBI 7856
CH$LINK: KEGG C07360
CH$LINK: PUBCHEM CID:4634
CH$LINK: INCHIKEY XIQVNETUBQGFHX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4473
CH$LINK: COMPTOX DTXSID0023406

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 8.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 358.2382
MS$FOCUSED_ION: PRECURSOR_M/Z 358.2377
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$SPLASH: splash10-0abc-9400000000-4fd7390913d44a84a47e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0153 C4H2+ 1 50.0151 3.57
  51.0231 C4H3+ 1 51.0229 3.4
  53.0023 C3HO+ 1 53.0022 2.62
  54.034 C3H4N+ 1 54.0338 3.04
  55.0544 C4H7+ 1 55.0542 2.6
  56.0496 C3H6N+ 1 56.0495 2.58
  58.0652 C3H8N+ 1 58.0651 2.14
  59.0493 C3H7O+ 1 59.0491 2.35
  63.0078 CH3O3+ 1 63.0077 2.06
  65.0387 C5H5+ 1 65.0386 1.74
  67.0417 C4H5N+ 1 67.0417 1.18
  67.0543 C5H7+ 1 67.0542 1.24
  68.0495 C4H6N+ 1 68.0495 1.09
  69.0336 C4H5O+ 1 69.0335 1
  69.0699 C5H9+ 1 69.0699 0.92
  70.0652 C4H8N+ 1 70.0651 0.49
  71.0492 C4H7O+ 1 71.0491 1.11
  72.0808 C4H10N+ 1 72.0808 0.75
  73.0887 C4H11N+ 1 73.0886 1.22
  74.0965 C4H12N+ 1 74.0964 0.6
  77.0387 C6H5+ 1 77.0386 0.95
  79.0543 C6H7+ 1 79.0542 1.18
  80.0496 C5H6N+ 1 80.0495 1.18
  81.0574 C5H7N+ 1 81.0573 1.1
  81.07 C6H9+ 1 81.0699 1.64
  82.0652 C5H8N+ 1 82.0651 1.03
  83.0856 C6H11+ 1 83.0855 1.36
  84.0809 C5H10N+ 1 84.0808 1.72
  86.0965 C5H12N+ 1 86.0964 0.98
  91.0543 C7H7+ 1 91.0542 0.92
  93.0699 C7H9+ 1 93.0699 0.68
  94.0652 C6H8N+ 1 94.0651 0.9
  95.0492 C6H7O+ 1 95.0491 1.04
  95.073 C6H9N+ 1 95.073 0.62
  96.0445 C5H6NO+ 1 96.0444 1.46
  96.0809 C6H10N+ 1 96.0808 0.88
  97.0285 C5H5O2+ 1 97.0284 1.07
  103.0544 C8H7+ 1 103.0542 2.07
  105.0336 C7H5O+ 1 105.0335 1.42
  105.0448 C6H5N2+ 1 105.0447 0.91
  107.0493 C7H7O+ 1 107.0491 1.2
  108.0809 C7H10N+ 1 108.0808 1.24
  109.0887 C7H11N+ 1 109.0886 1.09
  110.097 C7H12N+ 1 110.0964 4.94
  115.0543 C9H7+ 1 115.0542 0.64
  117.07 C9H9+ 1 117.0699 0.88
  121.065 C8H9O+ 1 121.0648 1.72
  122.0965 C8H12N+ 1 122.0964 0.28
  124.1121 C8H14N+ 1 124.1121 0.6
  128.0622 C10H8+ 1 128.0621 1.31
  129.07 C10H9+ 1 129.0699 0.96
  141.0703 C11H9+ 1 141.0699 2.86
  142.1229 C8H16NO+ 1 142.1226 1.76
  143.0858 C11H11+ 1 143.0855 2.19
  145.0649 C10H9O+ 1 145.0648 0.89
  155.0609 C10H7N2+ 1 155.0604 3.26
  155.0858 C12H11+ 1 155.0855 1.7
  157.0653 C11H9O+ 1 157.0648 3.17
  165.07 C13H9+ 1 165.0699 0.81
  166.0779 C13H10+ 1 166.0777 1.07
  171.1169 C13H15+ 1 171.1168 0.25
  173.06 C11H9O2+ 1 173.0597 1.47
  189.128 C13H17O+ 1 189.1274 3.16
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  50.0153 1293822.9 7
  51.0231 559878.7 3
  53.0023 662869 3
  54.034 12797699.9 75
  55.0544 786164.2 4
  56.0496 496497.8 2
  58.0652 78700774.9 465
  59.0493 764233 4
  63.0078 1747023.7 10
  65.0387 2466913.6 14
  67.0417 2207709 13
  67.0543 9736019.3 57
  68.0495 27283233.7 161
  69.0336 21377530.8 126
  69.0699 3273585.3 19
  70.0652 1348827.2 7
  71.0492 479517.5 2
  72.0808 168790217 999
  73.0887 1857294.5 10
  74.0965 4967168.6 29
  77.0387 2086030 12
  79.0543 48088519.9 284
  80.0496 13704586.8 81
  81.0574 10118244.8 59
  81.07 5256135.8 31
  82.0652 5311082.7 31
  83.0856 6397189.5 37
  84.0809 1418664.5 8
  86.0965 6388313.9 37
  91.0543 40928925.3 242
  93.0699 1953989.9 11
  94.0652 25289871.4 149
  95.0492 20912051.1 123
  95.073 2682085.5 15
  96.0445 464761.9 2
  96.0809 6481412.9 38
  97.0285 16611019.8 98
  103.0544 2132322.2 12
  105.0336 69296931.1 410
  105.0448 4730975.1 28
  107.0493 48917063.1 289
  108.0809 9865106.5 58
  109.0887 1867505.9 11
  110.097 325628.9 1
  115.0543 3479373.6 20
  117.07 4606676.5 27
  121.065 1299084.2 7
  122.0965 760270.3 4
  124.1121 517707 3
  128.0622 6824490.4 40
  129.07 27128667.4 160
  141.0703 752811.6 4
  142.1229 47653258.8 282
  143.0858 5537746.6 32
  145.0649 1581645.6 9
  155.0609 508195.4 3
  155.0858 395994.5 2
  157.0653 2497639.5 14
  165.07 677079.2 4
  166.0779 2414764.4 14
  171.1169 4275588.4 25
  173.06 387277.1 2
  189.128 1593100.6 9
//

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