ACCESSION: MSBNK-Eawag-EQ01152008
RECORD_TITLE: N-Methylpregabalin; 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 11520

CH$NAME: N-Methylpregabalin
CH$NAME: 5-methyl-3-[(methylazaniumyl)methyl]hexanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₉NO₂
CH$EXACT_MASS: 173.1415788
CH$SMILES: CC(C)CC(CC(=O)O)CNC
CH$IUPAC: InChI=1S/C9H19NO2/c1-7(2)4-8(6-10-3)5-9(11)12/h7-8,10H,4-6H2,1-3H3,(H,11,12)
CH$LINK: PUBCHEM CID:74603439
CH$LINK: INCHIKEY MADUVMLGQASXOK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 22547163

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-199
AC$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 3.329 min

MS$FOCUSED_ION: BASE_PEAK 174.1486
MS$FOCUSED_ION: PRECURSOR_M/Z 174.1489
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$SPLASH: splash10-0a4i-9000000000-eb79c678db07428e3fe4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0385 C3H5+ 1 41.0386 -1.6
  43.0179 C2H3O+ 1 43.0178 0.56
  43.0542 C3H7+ 1 43.0542 0.01
  44.0495 C2H6N+ 1 44.0495 0.22
  45.0334 C2H5O+ 1 45.0335 -1.21
  53.0387 C4H5+ 1 53.0386 2.31
  55.0179 C3H3O+ 1 55.0178 0.42
  55.0542 C4H7+ 1 55.0542 -0.5
  58.0287 C2H4NO+ 1 58.0287 -0.49
  59.0491 C3H7O+ 1 59.0491 -0.79
  70.0651 C4H8N+ 1 70.0651 -0.27
  82.065 C5H8N+ 1 82.0651 -1.71
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  41.0385 11094442 196
  43.0179 4745113.5 83
  43.0542 3986236 70
  44.0495 4090393 72
  45.0334 4698958 83
  53.0387 3847228.8 68
  55.0179 16479324 291
  55.0542 56451716 999
  58.0287 1556194.9 27
  59.0491 6833366.5 120
  70.0651 7488923 132
  82.065 2311077 40
//