ACCESSION: MSBNK-Eawag-EQ01153406
RECORD_TITLE: O-Desarylranolazine; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11534
CH$NAME: O-Desarylranolazine
CH$NAME: 2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H27N3O3
CH$EXACT_MASS: 321.2052417
CH$SMILES: CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(CO)O
CH$IUPAC: InChI=1S/C17H27N3O3/c1-13-4-3-5-14(2)17(13)18-16(23)11-20-8-6-19(7-9-20)10-15(22)12-21/h3-5,15,21-22H,6-12H2,1-2H3,(H,18,23)
CH$LINK: PUBCHEM
CID:46781239
CH$LINK: INCHIKEY
LDEJNELBMSFPDJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
23976934
AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-350
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.177 min
MS$FOCUSED_ION: BASE_PEAK 322.212
MS$FOCUSED_ION: PRECURSOR_M/Z 322.2125
MS$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$DATA_PROCESSING: WHOLE RMassBank 3.15.1
PK$SPLASH: splash10-006t-9100000000-4952fe387dabf56940b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.32
57.0333 C3H5O+ 1 57.0335 -2.96
57.0573 C3H7N+ 1 57.0573 0.22
58.0651 C3H8N+ 1 58.0651 -0.44
68.0496 C4H6N+ 1 68.0495 2.4
70.0651 C4H8N+ 1 70.0651 -0.49
72.0443 C3H6NO+ 1 72.0444 -1.41
72.0807 C4H10N+ 1 72.0808 -0.89
82.0652 C5H8N+ 1 82.0651 0.33
83.0603 C4H7N2+ 1 83.0604 -0.43
84.0809 C5H10N+ 1 84.0808 1.21
86.06 C4H8NO+ 1 86.06 -1.04
97.076 C5H9N2+ 1 97.076 -0.43
98.0838 C5H10N2+ 1 98.0838 -0.48
99.0917 C5H11N2+ 1 99.0917 0.47
100.0757 C5H10NO+ 1 100.0757 -0.22
101.1072 C5H13N2+ 1 101.1073 -1.38
111.0918 C6H11N2+ 1 111.0917 0.92
112.0991 C6H12N2+ 1 112.0995 -3.21
113.1074 C6H13N2+ 1 113.1073 0.42
124.0989 C7H12N2+ 1 124.0995 -4.75
128.0943 C6H12N2O+ 1 128.0944 -0.58
130.0861 C6H12NO2+ 1 130.0863 -1.07
134.0962 C9H12N+ 1 134.0964 -1.78
143.118 C7H15N2O+ 1 143.1179 0.47
158.1054 C7H14N2O2+ 1 158.105 2.9
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
56.0495 7372042 158
57.0333 733275.8 15
57.0573 772879.1 16
58.0651 10612917 227
68.0496 957094.6 20
70.0651 44881344 963
72.0443 707417.3 15
72.0807 1321855.4 28
82.0652 2400621.5 51
83.0603 3201095 68
84.0809 1357608.9 29
86.06 2739284.8 58
97.076 11512708 247
98.0838 46535748 999
99.0917 761889.3 16
100.0757 11639441 249
101.1072 662075.2 14
111.0918 1055705.5 22
112.0991 1443235.5 30
113.1074 1670917 35
124.0989 522690.4 11
128.0943 796298.4 17
130.0861 900121 19
134.0962 576139.5 12
143.118 6493848 139
158.1054 425327.8 9
//
