ACCESSION: MSBNK-Eawag-EQ01153408
RECORD_TITLE: O-Desarylranolazine; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0ac1-9000000000-55303ca69b088e6ec00a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0337 C3H4N+ 1 54.0338 -1.65
  55.0416 C3H5N+ 1 55.0417 -0.04
  56.0494 C3H6N+ 1 56.0495 -0.66
  57.0336 C3H5O+ 1 57.0335 2.06
  57.0575 C3H7N+ 1 57.0573 2.83
  58.0651 C3H8N+ 1 58.0651 -0.18
  67.0417 C4H5N+ 1 67.0417 1.12
  68.0495 C4H6N+ 1 68.0495 -0.18
  69.0446 C3H5N2+ 1 69.0447 -1.4
  70.0651 C4H8N+ 1 70.0651 -0.49
  72.0808 C4H10N+ 1 72.0808 -0.04
  77.0387 C6H5+ 1 77.0386 0.96
  80.0494 C5H6N+ 1 80.0495 -1.17
  82.0651 C5H8N+ 1 82.0651 0.24
  83.0603 C4H7N2+ 1 83.0604 -0.33
  97.076 C5H9N2+ 1 97.076 -0.27
  98.0838 C5H10N2+ 1 98.0838 -0.71
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  54.0337 374209 39
  55.0416 470339 49
  56.0494 9462981 994
  57.0336 862640.8 90
  57.0575 1213870 127
  58.0651 6595460.5 693
  67.0417 596302 62
  68.0495 2802631.8 294
  69.0446 1922719.6 202
  70.0651 9136806 960
  72.0808 474061 49
  77.0387 368277.4 38
  80.0494 408824.4 42
  82.0651 1270039 133
  83.0603 9504232 999
  97.076 5435571.5 571
  98.0838 5617804.5 590
//