ACCESSION: MSBNK-Eawag-EQ327309
RECORD_TITLE: Pramoxine; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0a4i-9000000000-3c9f67d2e404ef8d5770
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.17
51.023 C4H3+ 1 51.0229 0.85
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.44
53.9974 C2NO+ 1 53.9974 -0.19
54.0338 C3H4N+ 1 54.0338 0.27
55.0179 C3H3O+ 1 55.0178 0.52
55.0417 C3H5N+ 1 55.0417 0.17
55.0543 C4H7+ 1 55.0542 1.7
56.0495 C3H6N+ 1 56.0495 0.44
57.0573 C3H7N+ 1 57.0573 0.34
58.0651 C3H8N+ 1 58.0651 0.25
65.0386 C5H5+ 1 65.0386 0.21
67.0417 C4H5N+ 1 67.0417 -0.01
67.0543 C5H7+ 1 67.0542 0.5
67.9892 C3O2+ 1 67.9893 -0.6
68.0495 C4H6N+ 1 68.0495 0.8
68.9971 C3HO2+ 1 68.9971 -0.08
70.0651 C4H8N+ 1 70.0651 -0.08
71.073 C4H9N+ 1 71.073 1.26
72.0444 C3H6NO+ 1 72.0444 0.83
72.0807 C4H10N+ 1 72.0808 -0.36
77.0385 C6H5+ 1 77.0386 -0.86
79.0542 C6H7+ 1 79.0542 -0.59
81.0335 C5H5O+ 1 81.0335 -0.01
82.0413 C5H6O+ 1 82.0413 -0.44
82.0651 C5H8N+ 1 82.0651 0.05
84.0808 C5H10N+ 1 84.0808 0.53
85.0522 C4H7NO+ 1 85.0522 0.06
86.0601 C4H8NO+ 1 86.06 0.69
91.0542 C7H7+ 1 91.0542 0.04
95.0492 C6H7O+ 1 95.0491 0.2
100.0757 C5H10NO+ 1 100.0757 0
103.0544 C8H7+ 1 103.0542 1.39
105.0447 C6H5N2+ 1 105.0447 0.05
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
50.0152 1668111 42
51.023 7112100.5 181
53.0022 5020955 128
53.0386 2827599.5 72
53.9974 1212247.5 30
54.0338 2631720.5 67
55.0179 3119015.8 79
55.0417 1026699.6 26
55.0543 218382.2 5
56.0495 39174776 999
57.0573 1528093 38
58.0651 3095168.2 78
65.0386 16316999 416
66.0464 544441.125 13
67.0417 513721.3 13
67.0543 1396654.1 35
67.9892 290727.4 7
68.0495 1517301.2 38
68.9971 1553177.9 39
70.0651 15365168 391
71.073 146262.6 3
72.0444 702382.5 17
72.0807 2211841.5 56
77.0385 1672498.2 42
79.0542 561703.1 14
81.0335 2115650.2 53
82.0413 184302.2 4
82.0651 307028 7
84.0808 200092.1 5
85.0522 145167.6 3
86.0601 754136.3 19
91.0542 121785.1 3
95.0492 3112566.2 79
100.0757 4456889.5 113
103.0544 176046.5 4
105.0447 1568407.2 39
//
