ACCESSION: MSBNK-Eawag-EQ01153405
RECORD_TITLE: O-Desarylranolazine; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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-9400000000-6c650dfaff0f5accfbbc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.77
57.0335 C3H5O+ 1 57.0335 0.92
58.0651 C3H8N+ 1 58.0651 -0.77
68.0495 C4H6N+ 1 68.0495 0.38
70.0651 C4H8N+ 1 70.0651 -0.71
72.0443 C3H6NO+ 1 72.0444 -0.56
72.0808 C4H10N+ 1 72.0808 0.7
82.065 C5H8N+ 1 82.0651 -1.06
83.0604 C4H7N2+ 1 83.0604 -0.06
84.0806 C5H10N+ 1 84.0808 -1.96
86.06 C4H8NO+ 1 86.06 -0.95
97.076 C5H9N2+ 1 97.076 -0.67
98.0838 C5H10N2+ 1 98.0838 -0.71
99.0916 C5H11N2+ 1 99.0917 -0.38
100.0756 C5H10NO+ 1 100.0757 -0.9
101.1071 C5H13N2+ 1 101.1073 -2.21
111.0919 C6H11N2+ 1 111.0917 2.22
112.0757 C6H10NO+ 1 112.0757 0.51
112.0992 C6H12N2+ 1 112.0995 -2.53
113.1072 C6H13N2+ 1 113.1073 -0.93
118.0863 C5H12NO2+ 1 118.0863 0.64
124.0999 C7H12N2+ 1 124.0995 3
128.0941 C6H12N2O+ 1 128.0944 -2.13
130.0861 C6H12NO2+ 1 130.0863 -1.42
134.0965 C9H12N+ 1 134.0964 0.49
141.1025 C7H13N2O+ 1 141.1022 1.64
143.1178 C7H15N2O+ 1 143.1179 -0.49
158.105 C7H14N2O2+ 1 158.105 -0.18
173.1289 C8H17N2O2+ 1 173.1285 2.32
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
56.0495 4147118.8 73
57.0335 408508 7
58.0651 7635686 134
68.0495 626143.8 11
70.0651 45284668 798
72.0443 897835.5 15
72.0808 841318.5 14
82.065 1331072.2 23
83.0604 1237118.6 21
84.0806 1427512.1 25
86.06 2943362.8 51
97.076 7464401 131
98.0838 56621556 999
99.0916 1156920.8 20
100.0756 16425909 289
101.1071 1713275 30
111.0919 654365.7 11
112.0757 489720.5 8
112.0992 1330242.6 23
113.1072 3139086.2 55
118.0863 812386.1 14
124.0999 415227.3 7
128.0941 1558312.9 27
130.0861 2303721.2 40
134.0965 947076.8 16
141.1025 882205.8 15
143.1178 24698632 435
158.105 1988310.6 35
173.1289 1496306.9 26
//
