ACCESSION: MSBNK-Eawag-EQ327303
RECORD_TITLE: Pramoxine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 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$SPLASH: splash10-0udi-0910000000-5d6f0b2eda70998496cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.64
  57.0699 C4H9+ 1 57.0699 -0.47
  58.0651 C3H8N+ 1 58.0651 -0.27
  67.0542 C5H7+ 1 67.0542 -0.99
  70.0651 C4H8N+ 1 70.0651 -0.51
  72.0807 C4H10N+ 1 72.0808 -0.5
  84.0807 C5H10N+ 1 84.0808 -0.31
  86.06 C4H8NO+ 1 86.06 -0.58
  87.0679 C4H9NO+ 1 87.0679 0.86
  88.0757 C4H10NO+ 1 88.0757 -0.23
  95.0491 C6H7O+ 1 95.0491 -0.64
  98.06 C5H8NO+ 1 98.06 -0.31
  98.0964 C6H12N+ 1 98.0964 0.14
  100.0756 C5H10NO+ 1 100.0757 -0.6
  102.0913 C5H12NO+ 1 102.0913 -0.49
  105.0698 C8H9+ 1 105.0699 -0.54
  107.049 C7H7O+ 1 107.0491 -1.69
  109.0284 C6H5O2+ 1 109.0284 -0.05
  110.0363 C6H6O2+ 1 110.0362 0.72
  111.044 C6H7O2+ 1 111.0441 -0.59
  114.0913 C6H12NO+ 1 114.0913 -0.27
  123.044 C7H7O2+ 1 123.0441 -0.21
  126.0913 C7H12NO+ 1 126.0913 0
  128.1069 C7H14NO+ 1 128.107 -0.39
  133.0649 C9H9O+ 1 133.0648 0.59
  151.0753 C9H11O2+ 1 151.0754 -0.04
  166.0988 C10H14O2+ 1 166.0988 -0.19
  179.1066 C11H15O2+ 1 179.1067 -0.26
  207.138 C13H19O2+ 1 207.138 0.21
  237.1353 C13H19NO3+ 1 237.1359 -2.55
  238.1437 C13H20NO3+ 1 238.1438 -0.25
  294.2064 C17H28NO3+ 1 294.2064 0.2
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  56.0494 5725426 8
  57.0699 4743648.5 7
  58.0651 3520711.8 5
  67.0542 765862.7 1
  70.0651 15210197 22
  72.0807 5716026.5 8
  84.0807 3338525.2 5
  86.06 34534020 51
  87.0679 1671448.2 2
  88.0757 38917312 58
  95.0491 3408174.8 5
  98.06 998406.6 1
  98.0964 5606735.5 8
  100.0756 665437312 999
  102.0913 13241673 19
  105.0698 1850106 2
  107.049 1298214.9 1
  109.0284 2896890.5 4
  110.0363 1519953.6 2
  111.044 839567.1 1
  114.0913 1175570.8 1
  123.044 100857376 151
  126.0913 3641496.8 5
  128.1069 325225920 488
  133.0649 2938169.2 4
  151.0753 163802400 245
  166.0988 1489665 2
  179.1066 49295060 74
  207.138 7400506.5 11
  237.1353 899118.1 1
  238.1437 5608207 8
  294.2064 220371856 330
//