ACCESSION: MSBNK-Eawag-EQ327305
RECORD_TITLE: Pramoxine; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0udi-3900000000-cb727bd5218a44669d18
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.02
55.0542 C4H7+ 1 55.0542 -0.67
56.0495 C3H6N+ 1 56.0495 -0.1
57.0573 C3H7N+ 1 57.0573 -0.36
57.0699 C4H9+ 1 57.0699 -0.12
58.0651 C3H8N+ 1 58.0651 -0.1
65.0386 C5H5+ 1 65.0386 -0.25
67.0542 C5H7+ 1 67.0542 -0.25
68.0495 C4H6N+ 1 68.0495 -0.23
68.9971 C3HO2+ 1 68.9971 -0.23
69.0699 C5H9+ 1 69.0699 -0.39
70.0651 C4H8N+ 1 70.0651 -0.37
72.0807 C4H10N+ 1 72.0808 -0.36
77.0384 C6H5+ 1 77.0386 -1.9
79.0542 C6H7+ 1 79.0542 -0.46
81.0335 C5H5O+ 1 81.0335 -0.26
82.0651 C5H8N+ 1 82.0651 -0.43
84.0808 C5H10N+ 1 84.0808 -0.19
85.0522 C4H7NO+ 1 85.0522 -0.3
86.06 C4H8NO+ 1 86.06 -0.47
87.0679 C4H9NO+ 1 87.0679 0.28
88.0757 C4H10NO+ 1 88.0757 -0.34
93.0333 C6H5O+ 1 93.0335 -1.84
95.0491 C6H7O+ 1 95.0491 -0.01
98.06 C5H8NO+ 1 98.06 -0.51
98.0964 C6H12N+ 1 98.0964 0.14
100.0756 C5H10NO+ 1 100.0757 -0.6
102.0913 C5H12NO+ 1 102.0913 -0.4
105.0447 C6H5N2+ 1 105.0447 0.05
105.0699 C8H9+ 1 105.0699 -0.16
107.0491 C7H7O+ 1 107.0491 -0.48
109.0284 C6H5O2+ 1 109.0284 0.22
110.0363 C6H6O2+ 1 110.0362 0.72
111.044 C6H7O2+ 1 111.0441 -0.05
114.0913 C6H12NO+ 1 114.0913 -0.27
121.0396 C6H5N2O+ 1 121.0396 0.09
123.044 C7H7O2+ 1 123.0441 -0.21
126.0914 C7H12NO+ 1 126.0913 0.23
128.107 C7H14NO+ 1 128.107 -0.32
151.0753 C9H11O2+ 1 151.0754 -0.04
179.1065 C11H15O2+ 1 179.1067 -0.98
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
55.0178 3386991.5 3
55.0542 1171712.4 1
56.0495 66540460 77
57.0573 2664554.2 3
57.0699 7702568 8
58.0651 14408647 16
65.0386 7029928.5 8
67.0542 16891646 19
68.0495 1217098.9 1
68.9971 2282662.8 2
69.0699 942650.1 1
70.0651 101372592 117
72.0807 45877244 53
77.0384 1371828.6 1
79.0542 2592033.5 3
81.0335 2870103.5 3
82.0651 2369194.5 2
84.0808 5849027.5 6
85.0522 1767550.1 2
86.06 62885476 73
87.0679 1052166.2 1
88.0757 7236185 8
93.0333 1395788.8 1
95.0491 32213246 37
98.06 1798657.2 2
98.0964 7801029.5 9
100.0756 858704640 999
102.0913 5089475 5
105.0447 1183882.1 1
105.0699 4169699.5 4
107.0491 1663112.4 1
109.0284 7442924.5 8
110.0363 4202186.5 4
111.044 7307417.5 8
114.0913 1136509.5 1
121.0396 11571889 13
123.044 123375800 143
126.0914 1093583.6 1
128.107 35309836 41
151.0753 12160225 14
179.1065 918271.6 1
//
