ACCESSION: MSBNK-Eawag-EQ327308
RECORD_TITLE: Pramoxine; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-0ab9-9100000000-e81d251a19a7e8af2df6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.57
  51.023 C4H3+ 1 51.0229 0.85
  53.0022 C3HO+ 1 53.0022 0.36
  53.0386 C4H5+ 1 53.0386 0.82
  53.9975 C2NO+ 1 53.9974 0.55
  54.0339 C3H4N+ 1 54.0338 0.64
  55.0179 C3H3O+ 1 55.0178 0.34
  55.0416 C3H5N+ 1 55.0417 -0.19
  55.0542 C4H7+ 1 55.0542 -0.48
  56.0495 C3H6N+ 1 56.0495 0.44
  57.0573 C3H7N+ 1 57.0573 0.34
  58.0651 C3H8N+ 1 58.0651 0.07
  65.0386 C5H5+ 1 65.0386 0.21
  67.0417 C4H5N+ 1 67.0417 -0.01
  67.0542 C5H7+ 1 67.0542 0.2
  67.9893 C3O2+ 1 67.9893 0.87
  68.0494 C4H6N+ 1 68.0495 -0.38
  68.9971 C3HO2+ 1 68.9971 -0.08
  69.0335 C4H5O+ 1 69.0335 -0.6
  69.0573 C4H7N+ 1 69.0573 0.57
  69.0699 C5H9+ 1 69.0699 0.34
  70.0651 C4H8N+ 1 70.0651 0.06
  71.0729 C4H9N+ 1 71.073 -0.57
  72.0444 C3H6NO+ 1 72.0444 -0.42
  72.0808 C4H10N+ 1 72.0808 -0.22
  77.0386 C6H5+ 1 77.0386 -0.35
  79.0542 C6H7+ 1 79.0542 -0.21
  81.0335 C5H5O+ 1 81.0335 -0.14
  82.0413 C5H6O+ 1 82.0413 -0.56
  82.0651 C5H8N+ 1 82.0651 -0.8
  84.0808 C5H10N+ 1 84.0808 0.65
  85.0522 C4H7NO+ 1 85.0522 0.29
  86.06 C4H8NO+ 1 86.06 -0.35
  91.0544 C7H7+ 1 91.0542 1.79
  94.0413 C6H6O+ 1 94.0413 0.15
  95.0492 C6H7O+ 1 95.0491 0.3
  100.0757 C5H10NO+ 1 100.0757 0.1
  103.0542 C8H7+ 1 103.0542 -0.36
  105.0448 C6H5N2+ 1 105.0447 1
  107.0492 C7H7O+ 1 107.0491 0.36
  109.0284 C6H5O2+ 1 109.0284 -0.05
  110.0363 C6H6O2+ 1 110.0362 0.54
  111.0441 C6H7O2+ 1 111.0441 0.76
  115.0542 C9H7+ 1 115.0542 0.03
  121.0397 C6H5N2O+ 1 121.0396 0.67
  123.044 C7H7O2+ 1 123.0441 -0.54
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  50.0151 855527.1 11
  51.023 3515224.8 46
  53.0022 3482829.5 46
  53.0386 3007880.5 40
  53.9975 1181236 15
  54.0339 2091155.9 27
  55.0179 5900132 78
  55.0416 845677.5 11
  55.0542 744154.5 9
  56.0495 74756832 999
  57.0573 2461057.5 32
  58.0651 6365032.5 85
  65.0386 34658764 463
  67.0417 624730.6 8
  67.0542 5186424.5 69
  67.9893 706907.1 9
  68.0494 2002485.4 26
  68.9971 2410495.2 32
  69.0335 193725.5 2
  69.0573 244117.9 3
  69.0699 549266.6 7
  70.0651 38957560 520
  71.0729 622516.6 8
  72.0444 863848.2 11
  72.0808 11787164 157
  77.0386 2523863.2 33
  79.0542 1069226.6 14
  81.0335 4855039.5 64
  82.0413 635343.6 8
  82.0651 1226449.5 16
  84.0808 900283.6 12
  85.0522 798967.7 10
  86.06 5568664 74
  91.0544 208094.1 2
  94.0413 256913.7 3
  95.0492 5438762 72
  100.0757 30354376 405
  103.0542 559795.9 7
  105.0448 2243529.8 29
  107.0492 134440 1
  109.0284 207749.6 2
  110.0363 900033.6 12
  111.0441 917675.7 12
  115.0542 201417.2 2
  121.0397 919152.4 12
  123.044 506122.7 6
//