ACCESSION: MSBNK-Eawag-EQ01153403
RECORD_TITLE: O-Desarylranolazine; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-006x-1901000000-491388f5537cc2f1b9e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.25
  58.0652 C3H8N+ 1 58.0651 0.87
  70.0651 C4H8N+ 1 70.0651 -0.38
  81.0332 C5H5O+ 1 81.0335 -3.12
  97.0759 C5H9N2+ 1 97.076 -1.06
  98.0838 C5H10N2+ 1 98.0838 -0.56
  99.0916 C5H11N2+ 1 99.0917 -0.61
  100.0758 C5H10NO+ 1 100.0757 0.62
  101.1072 C5H13N2+ 1 101.1073 -1.38
  113.1072 C6H13N2+ 1 113.1073 -0.8
  118.0865 C5H12NO2+ 1 118.0863 1.74
  130.0864 C6H12NO2+ 1 130.0863 1.16
  143.1178 C7H15N2O+ 1 143.1179 -0.7
  155.1182 C8H15N2O+ 1 155.1179 1.77
  158.1047 C7H14N2O2+ 1 158.105 -1.63
  173.1284 C8H17N2O2+ 1 173.1285 -0.23
  322.2124 C17H28N3O3+ 1 322.2125 -0.36
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  56.0495 790387.9 7
  58.0652 949454.6 8
  70.0651 8099702.5 76
  81.0332 489454.4 4
  97.0759 1183113.1 11
  98.0838 19220416 180
  99.0916 712604.9 6
  100.0758 3238048.2 30
  101.1072 1485156.2 13
  113.1072 4849435 45
  118.0865 1958214.8 18
  130.0864 2171906.5 20
  143.1178 106165368 999
  155.1182 1348942.6 12
  158.1047 2205098.8 20
  173.1284 42808368 402
  322.2124 19648748 184
//