ACCESSION: MSBNK-Eawag-EQ01152006
RECORD_TITLE: N-Methylpregabalin; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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-9000000000-609d6489cf7de0e75152
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
41.0384 C3H5+ 1 41.0386 -3.37
43.0178 C2H3O+ 1 43.0178 -1.3
43.054 C3H7+ 1 43.0542 -4.42
44.0495 C2H6N+ 1 44.0495 -0.13
45.0334 C2H5O+ 1 45.0335 -2.14
55.0178 C3H3O+ 1 55.0178 -0.49
55.0542 C4H7+ 1 55.0542 -0.43
57.0699 C4H9+ 1 57.0699 0.24
58.0288 C2H4NO+ 1 58.0287 0.56
59.0491 C3H7O+ 1 59.0491 -1.5
67.0543 C5H7+ 1 67.0542 0.39
69.0335 C4H5O+ 1 69.0335 -0.37
69.0698 C5H9+ 1 69.0699 -0.49
70.065 C4H8N+ 1 70.0651 -2.12
79.0542 C6H7+ 1 79.0542 -0.21
81.0698 C6H9+ 1 81.0699 -1.25
82.0651 C5H8N+ 1 82.0651 -0.6
83.0491 C5H7O+ 1 83.0491 -0.85
83.0855 C6H11+ 1 83.0855 -0.4
91.054 C7H7+ 1 91.0542 -2.82
94.0652 C6H8N+ 1 94.0651 0.44
96.0807 C6H10N+ 1 96.0808 -0.49
97.1011 C7H13+ 1 97.1012 -0.33
99.068 C5H9NO+ 1 99.0679 1.84
138.1276 C9H16N+ 1 138.1277 -1.22
156.1387 C9H18NO+ 1 156.1383 2.83
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
41.0384 5659576 38
43.0178 2979758.8 20
43.054 2866803.5 19
44.0495 5203610.5 35
45.0334 2246923.8 15
55.0178 32701064 224
55.0542 145614848 999
57.0699 13115931 89
58.0288 6153633.5 42
59.0491 11524003 79
67.0543 2322556 15
69.0335 4701857 32
69.0698 10753765 73
70.065 5750577.5 39
79.0542 4215564 28
81.0698 3614030 24
82.0651 14372344 98
83.0491 4351435 29
83.0855 26714196 183
91.054 2799829.5 19
94.0652 1345276.9 9
96.0807 2761565.2 18
97.1011 4857594 33
99.068 2278796.2 15
138.1276 7542708 51
156.1387 2133557.2 14
//
