ACCESSION: MSBNK-Eawag-EQ01152004
RECORD_TITLE: N-Methylpregabalin; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0a4i-9400000000-18ce087754ef92899228
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.0179 C2H3O+ 1 43.0178 1.45
  44.0494 C2H6N+ 1 44.0495 -1.69
  55.0178 C3H3O+ 1 55.0178 -1.04
  55.0542 C4H7+ 1 55.0542 0.05
  57.0698 C4H9+ 1 57.0699 -1.3
  58.0289 C2H4NO+ 1 58.0287 2.59
  59.049 C3H7O+ 1 59.0491 -1.69
  67.0541 C5H7+ 1 67.0542 -2.11
  69.0336 C4H5O+ 1 69.0335 1.62
  69.0699 C5H9+ 1 69.0699 0.5
  79.0541 C6H7+ 1 79.0542 -1.08
  81.0699 C6H9+ 1 81.0699 -0.31
  82.0651 C5H8N+ 1 82.0651 0.15
  83.0855 C6H11+ 1 83.0855 -0.03
  96.0808 C6H10N+ 1 96.0808 -0.25
  97.1012 C7H13+ 1 97.1012 0.22
  101.0962 C6H13O+ 1 101.0961 1.29
  107.0854 C8H11+ 1 107.0855 -1.55
  125.0961 C8H13O+ 1 125.0961 0.28
  138.1277 C9H16N+ 1 138.1277 -0.22
  143.1062 C8H15O2+ 1 143.1067 -3.35
  156.1383 C9H18NO+ 1 156.1383 -0.1
  174.1483 C9H20NO2+ 1 174.1489 -3.04
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  43.0179 4062605 48
  44.0494 2699019.5 32
  55.0178 21378814 254
  55.0542 83825792 999
  57.0698 14168174 168
  58.0289 5574207 66
  59.049 7449788.5 88
  67.0541 2130715.2 25
  69.0336 3796472 45
  69.0699 12930474 154
  79.0541 5396241.5 64
  81.0699 4207445 50
  82.0651 21477352 255
  83.0855 56225100 670
  96.0808 1577063.5 18
  97.1012 42710016 508
  101.0962 1875480.1 22
  107.0854 6913337.5 82
  125.0961 11142645 132
  138.1277 47002524 560
  143.1062 1889529.1 22
  156.1383 76537592 912
  174.1483 6426479 76
//