ACCESSION: MSBNK-Eawag-EQ327307
RECORD_TITLE: Pramoxine; LC-ESI-QFT; MS2; CE: 120; 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 3273

CH$NAME: Pramoxine
CH$NAME: 4-[3-(4-butoxyphenoxy)propyl]morpholine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₇NO₃
CH$EXACT_MASS: 293.19909
CH$SMILES: CCCCOC1=CC=C(C=C1)OCCCN2CCOCC2
CH$IUPAC: InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3
CH$LINK: CAS 637-58-1
CH$LINK: CHEBI 8357
CH$LINK: KEGG C07892
CH$LINK: PUBCHEM CID:4886
CH$LINK: INCHIKEY DQKXQSGTHWVTAD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4717
CH$LINK: COMPTOX DTXSID8040692

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 7.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 294.206
MS$FOCUSED_ION: PRECURSOR_M/Z 294.2064
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-0zmi-9400000000-4e4a238aa95af1cb797e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.57
  51.0229 C4H3+ 1 51.0229 0.26
  53.0022 C3HO+ 1 53.0022 0.17
  53.0386 C4H5+ 1 53.0386 0.06
  53.9974 C2NO+ 1 53.9974 0
  54.0338 C3H4N+ 1 54.0338 0.08
  55.0179 C3H3O+ 1 55.0178 0.16
  55.0417 C3H5N+ 1 55.0417 0.17
  55.0543 C4H7+ 1 55.0542 0.42
  56.0495 C3H6N+ 1 56.0495 -0.1
  57.0573 C3H7N+ 1 57.0573 -0.19
  57.0698 C4H9+ 1 57.0699 -0.64
  58.0651 C3H8N+ 1 58.0651 -0.1
  65.0386 C5H5+ 1 65.0386 -0.1
  67.0542 C5H7+ 1 67.0542 -0.25
  67.9893 C3O2+ 1 67.9893 0.28
  68.0495 C4H6N+ 1 68.0495 -0.08
  68.9971 C3HO2+ 1 68.9971 -0.23
  69.0335 C4H5O+ 1 69.0335 -0.16
  69.0573 C4H7N+ 1 69.0573 -0.01
  69.0698 C5H9+ 1 69.0699 -0.68
  70.0651 C4H8N+ 1 70.0651 -0.37
  71.0729 C4H9N+ 1 71.073 -0.15
  72.0443 C3H6NO+ 1 72.0444 -0.56
  72.0807 C4H10N+ 1 72.0808 -0.5
  77.0385 C6H5+ 1 77.0386 -0.99
  79.0542 C6H7+ 1 79.0542 -0.46
  81.0335 C5H5O+ 1 81.0335 -0.39
  82.0413 C5H6O+ 1 82.0413 -0.32
  82.0651 C5H8N+ 1 82.0651 -0.31
  84.0807 C5H10N+ 1 84.0808 -0.66
  85.0522 C4H7NO+ 1 85.0522 -0.18
  86.06 C4H8NO+ 1 86.06 -0.47
  88.0757 C4H10NO+ 1 88.0757 0.22
  91.0543 C7H7+ 1 91.0542 1.03
  93.0335 C6H5O+ 1 93.0335 0.31
  94.0413 C6H6O+ 1 94.0413 0.15
  95.0491 C6H7O+ 1 95.0491 -0.12
  96.0809 C6H10N+ 1 96.0808 0.88
  98.0601 C5H8NO+ 1 98.06 0.51
  98.0964 C6H12N+ 1 98.0964 -0.36
  100.0756 C5H10NO+ 1 100.0757 -0.4
  103.0542 C8H7+ 1 103.0542 -0.06
  105.0447 C6H5N2+ 1 105.0447 -0.23
  105.0699 C8H9+ 1 105.0699 -0.06
  107.0491 C7H7O+ 1 107.0491 -0.48
  109.0285 C6H5O2+ 1 109.0284 0.86
  110.0362 C6H6O2+ 1 110.0362 0.08
  111.0441 C6H7O2+ 1 111.0441 0.04
  121.0396 C6H5N2O+ 1 121.0396 0.09
  123.044 C7H7O2+ 1 123.0441 -0.05
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  50.0151 356769.8 2
  51.0229 670980.6 3
  53.0022 2637051.8 15
  53.0386 3453023.2 20
  53.9974 607578 3
  54.0338 1834551.8 10
  55.0179 8697179 51
  55.0417 782915.8 4
  55.0543 1048062.2 6
  56.0495 121986872 722
  57.0573 3140072 18
  57.0698 1178211.6 6
  58.0651 14284461 84
  65.0386 44537572 263
  67.0542 18485500 109
  67.9893 256821 1
  68.0495 1989815.6 11
  68.9971 3105984 18
  69.0335 343298.9 2
  69.0573 239749.9 1
  69.0698 1465677.1 8
  70.0651 95734592 567
  71.0729 942324.3 5
  72.0443 2087766.4 12
  72.0807 34565712 204
  77.0385 3677568.2 21
  79.0542 3130936.2 18
  81.0335 7561663.5 44
  82.0413 791127.9 4
  82.0651 2321489.5 13
  84.0807 2177022.8 12
  85.0522 1432970.8 8
  86.06 19415686 115
  88.0757 316492.9 1
  91.0543 600091.9 3
  93.0335 945390 5
  94.0413 306605 1
  95.0491 12910280 76
  96.0809 185090.5 1
  98.0601 824277.9 4
  98.0964 921714.3 5
  100.0756 168585728 999
  103.0542 925100 5
  105.0447 3559342.8 21
  105.0699 338663.1 2
  107.0491 658903 3
  109.0285 1130629.6 6
  110.0362 2561001.8 15
  111.0441 5105873.5 30
  121.0396 5815842 34
  123.044 7192820 42
//