ACCESSION: MSBNK-Eawag-EQ01152007
RECORD_TITLE: N-Methylpregabalin; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0a4i-9000000000-6f02b4f34d3a0f447ba5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0385 C3H5+ 1 41.0386 -0.67
  43.0178 C2H3O+ 1 43.0178 0.03
  43.0542 C3H7+ 1 43.0542 0.54
  44.0494 C2H6N+ 1 44.0495 -1.86
  45.0335 C2H5O+ 1 45.0335 -0.11
  53.0386 C4H5+ 1 53.0386 0.36
  55.0178 C3H3O+ 1 55.0178 -0.21
  55.0542 C4H7+ 1 55.0542 -0.29
  57.0698 C4H9+ 1 57.0699 -0.7
  58.0288 C2H4NO+ 1 58.0287 1.67
  59.0491 C3H7O+ 1 59.0491 -0.34
  69.0334 C4H5O+ 1 69.0335 -1.25
  69.07 C5H9+ 1 69.0699 1.39
  70.0651 C4H8N+ 1 70.0651 0.16
  79.0544 C6H7+ 1 79.0542 2.68
  82.0652 C5H8N+ 1 82.0651 0.89
  83.0493 C5H7O+ 1 83.0491 1.72
  83.0856 C6H11+ 1 83.0855 0.42
  91.0543 C7H7+ 1 91.0542 1.29
  94.065 C6H8N+ 1 94.0651 -0.85
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  41.0385 9763744 83
  43.0178 4448072.5 37
  43.0542 4829939.5 41
  44.0494 5682522.5 48
  45.0335 3541036.2 30
  53.0386 2905357.2 24
  55.0178 26167008 223
  55.0542 117009320 999
  57.0698 5513319 47
  58.0288 4968882 42
  59.0491 8484478 72
  69.0334 1702292.6 14
  69.07 5023371 42
  70.0651 10911760 93
  79.0544 3270460 27
  82.0652 5730328.5 48
  83.0493 1290586 11
  83.0856 5606033.5 47
  91.0543 3025835 25
  94.065 1690974.8 14
//