ACCESSION: MSBNK-Eawag-EQ01152003
RECORD_TITLE: N-Methylpregabalin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0a4i-4900000000-54d671866a0f4c2ddeb9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.55
  55.0542 C4H7+ 1 55.0542 0.4
  57.0697 C4H9+ 1 57.0699 -2.77
  58.0286 C2H4NO+ 1 58.0287 -2.93
  59.049 C3H7O+ 1 59.0491 -2.4
  69.0696 C5H9+ 1 69.0699 -3.36
  79.0541 C6H7+ 1 79.0542 -0.99
  82.0651 C5H8N+ 1 82.0651 0.15
  83.0855 C6H11+ 1 83.0855 -0.68
  97.1012 C7H13+ 1 97.1012 -0.02
  101.0961 C6H13O+ 1 101.0961 0.08
  107.0853 C8H11+ 1 107.0855 -2.26
  125.0961 C8H13O+ 1 125.0961 0.15
  138.1277 C9H16N+ 1 138.1277 -0.22
  143.1066 C8H15O2+ 1 143.1067 -0.57
  156.1382 C9H18NO+ 1 156.1383 -0.29
  174.1489 C9H20NO2+ 1 174.1489 0.2
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  55.0179 7547171 36
  55.0542 27965244 134
  57.0697 3778990.2 18
  58.0286 2112736.8 10
  59.049 2500404 12
  69.0696 4583004 22
  79.0541 1994335.1 9
  82.0651 8633803 41
  83.0855 49281240 237
  97.1012 53468516 257
  101.0961 1434030.1 6
  107.0853 6820922.5 32
  125.0961 18982226 91
  138.1277 48657876 234
  143.1066 12824114 61
  156.1382 207213040 999
  174.1489 65981296 318
//