ACCESSION: MSBNK-Eawag_Additional_Specs-ET402001
RECORD_TITLE: FEN_p_290.2478_18.3; LC-ESI-QFT; MS2; CE: 40%; R=17500; [M+H]+
DATE: 2020.12.17
AUTHORS: B. Clerc, R. Gulde, B. Lauper [com], C. McArdell, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2020
PUBLICATION: Gulde et al. 2020, Formation of transformation products during ozonation of secondary wastewater effluent and their fate in post-treatment: From laboratory- to full-scale, Water Research
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4020
CH$NAME: FEN_p_290.2478_18.3
CH$NAME: 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-1-oxidopiperidin-1-ium
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C19H31NO
CH$EXACT_MASS: 289.2406
CH$SMILES: CC(C[N+]1([O-])CCCCC1)CC2=CC=C(C(C)(C)C)C=C2
CH$IUPAC: InChI=1S/C19H31NO/c1-16(15-20(21)12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3
CH$LINK: PUBCHEM
CID:20300953
CH$LINK: INCHIKEY
JPBLWGKRGFCKOC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
15243821
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME C18 Atlantis T3 5 um, 3x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 260/40 at 0 min, 260/40 at 5 min, 15/285 at 20 min, 15/285 at 29 min, 260/40 at 29.5 min, 260/40 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.543 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 221.1749
MS$FOCUSED_ION: PRECURSOR_M/Z 290.2478
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 111875368
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0005-7980000000-55d0d3e09a82ed64d2d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.1
56.0495 C3H6N+ 1 56.0495 0.25
57.0699 C4H9+ 1 57.0699 0.31
70.0651 C4H8N+ 1 70.0651 -0.67
84.0808 C5H10N+ 1 84.0808 0
85.0886 C5H11N+ 1 85.0886 -0.06
86.0964 C5H12N+ 1 86.0964 -0.4
91.0542 C7H7+ 1 91.0542 -0.84
98.0964 C6H12N+ 1 98.0964 -0.09
102.0913 C5H12NO+ 1 102.0913 -0.02
105.0701 C8H9+ 1 105.0699 1.67
107.0493 C7H7O+ 1 107.0491 1.21
119.0859 C9H11+ 1 119.0855 3.48
131.0855 C10H11+ 1 131.0855 -0.13
132.0932 C10H12+ 1 132.0934 -1.03
133.1013 C10H13+ 1 133.1012 0.61
140.1435 C9H18N+ 1 140.1434 0.59
147.1169 C11H15+ 1 147.1168 0.26
149.0959 C10H13O+ 1 149.0961 -1.17
161.1326 C12H17+ 1 161.1325 0.78
163.1118 C11H15O+ 1 163.1117 0.3
189.1638 C14H21+ 1 189.1638 0.09
234.1852 C15H24NO+ 1 234.1852 -0.08
272.2368 C19H30N+ 1 272.2373 -1.76
290.2478 C19H32NO+ 1 290.2478 -0.12
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
55.0542 201920.4 3
56.0495 314254.7 5
57.0699 7141800.5 131
70.0651 117134.2 2
84.0808 3337794.2 61
85.0886 1348304.1 24
86.0964 3626247.5 66
91.0542 267009.4 4
98.0964 33345248 614
102.0913 21395618 394
105.0701 218763.5 4
107.0493 534388.8 9
119.0859 224248.4 4
131.0855 113885 2
132.0932 162823.3 3
133.1013 368266 6
140.1435 517130.2 9
147.1169 24514382 452
149.0959 437994.5 8
161.1326 779379.2 14
163.1118 3234064.2 59
189.1638 6974556.5 128
234.1852 2648069 48
272.2368 2429233.2 44
290.2478 54172916 999
//
