ACCESSION: MSBNK-Eawag-EQ327306
RECORD_TITLE: Pramoxine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0udi-6900000000-d132e77318e9757c12bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.3
53.0386 C4H5+ 1 53.0386 0.06
54.0338 C3H4N+ 1 54.0338 0.27
55.0179 C3H3O+ 1 55.0178 0.16
55.0542 C4H7+ 1 55.0542 -0.12
56.0495 C3H6N+ 1 56.0495 0.08
57.0573 C3H7N+ 1 57.0573 -0.19
57.0699 C4H9+ 1 57.0699 -0.29
58.0651 C3H8N+ 1 58.0651 -0.1
65.0386 C5H5+ 1 65.0386 -0.1
67.0542 C5H7+ 1 67.0542 -0.1
68.0494 C4H6N+ 1 68.0495 -0.38
68.9971 C3HO2+ 1 68.9971 0.06
69.0335 C4H5O+ 1 69.0335 0.13
69.0698 C5H9+ 1 69.0699 -0.68
70.0651 C4H8N+ 1 70.0651 -0.37
71.0728 C4H9N+ 1 71.073 -1.84
72.0807 C4H10N+ 1 72.0808 -0.5
77.0385 C6H5+ 1 77.0386 -1.25
79.0542 C6H7+ 1 79.0542 -0.08
81.0335 C5H5O+ 1 81.0335 0.11
82.0651 C5H8N+ 1 82.0651 -0.07
84.0807 C5H10N+ 1 84.0808 -0.54
85.0523 C4H7NO+ 1 85.0522 0.41
86.06 C4H8NO+ 1 86.06 -0.47
88.0757 C4H10NO+ 1 88.0757 0
91.0543 C7H7+ 1 91.0542 0.59
93.0336 C6H5O+ 1 93.0335 0.85
95.0491 C6H7O+ 1 95.0491 -0.12
98.0601 C5H8NO+ 1 98.06 0.71
98.0964 C6H12N+ 1 98.0964 -0.16
100.0756 C5H10NO+ 1 100.0757 -0.5
102.0912 C5H12NO+ 1 102.0913 -1.28
103.0541 C8H7+ 1 103.0542 -0.84
105.0333 C7H5O+ 1 105.0335 -1.92
105.0448 C6H5N2+ 1 105.0447 0.62
105.0698 C8H9+ 1 105.0699 -0.73
107.0491 C7H7O+ 1 107.0491 -0.76
109.0284 C6H5O2+ 1 109.0284 -0.05
110.0362 C6H6O2+ 1 110.0362 0.08
111.044 C6H7O2+ 1 111.0441 -0.23
121.0396 C6H5N2O+ 1 121.0396 -0.08
123.044 C7H7O2+ 1 123.0441 -0.13
128.107 C7H14NO+ 1 128.107 -0.32
151.0752 C9H11O2+ 1 151.0754 -0.77
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
53.0023 1230178.1 2
53.0386 1309270 2
54.0338 706274.6 1
55.0179 5355431 11
55.0542 850435.6 1
56.0495 85658480 180
57.0573 2534325 5
57.0699 3839360 8
58.0651 13514310 28
65.0386 16487570 34
67.0542 23410544 49
68.0494 1902290.9 4
68.9971 1887664.2 3
69.0335 885038.2 1
69.0698 1124951.5 2
70.0651 101508864 214
71.0728 583049.2 1
72.0807 45122624 95
77.0385 2140507.8 4
79.0542 2564156.2 5
81.0335 4713848 9
82.0651 2490926 5
84.0807 4450382 9
85.0523 1441395.6 3
86.06 40623968 85
88.0757 2012389 4
91.0543 867090.7 1
93.0336 1215500.1 2
95.0491 24714666 52
98.0601 1088015.5 2
98.0964 3224290.5 6
100.0756 473368736 999
102.0912 1709321.8 3
103.0541 715334.3 1
105.0333 583051.4 1
105.0448 1283547.6 2
105.0698 2412922.2 5
107.0491 815522.1 1
109.0284 3933541.2 8
110.0362 3390716.2 7
111.044 8197823.5 17
121.0396 11905321 25
123.044 48891920 103
128.107 7204514 15
151.0752 1120369.9 2
//
