ACCESSION: MSBNK-Eawag-EQ01152005
RECORD_TITLE: N-Methylpregabalin; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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-9100000000-1cb92138c815bb1fad9c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
41.0386 C3H5+ 1 41.0386 0.82
43.0179 C2H3O+ 1 43.0178 0.65
43.0543 C3H7+ 1 43.0542 0.89
44.0495 C2H6N+ 1 44.0495 0.82
55.0178 C3H3O+ 1 55.0178 -0.56
55.0542 C4H7+ 1 55.0542 -0.22
57.0699 C4H9+ 1 57.0699 -0.43
58.0289 C2H4NO+ 1 58.0287 2.59
59.0491 C3H7O+ 1 59.0491 0.05
67.0541 C5H7+ 1 67.0542 -1.54
69.0335 C4H5O+ 1 69.0335 0.41
69.0699 C5H9+ 1 69.0699 0.17
70.0652 C4H8N+ 1 70.0651 1.58
79.0544 C6H7+ 1 79.0542 1.81
81.0699 C6H9+ 1 81.0699 -0.31
82.0651 C5H8N+ 1 82.0651 -0.13
83.0494 C5H7O+ 1 83.0491 3.65
83.0855 C6H11+ 1 83.0855 -0.22
96.081 C6H10N+ 1 96.0808 2.14
97.1012 C7H13+ 1 97.1012 -0.09
99.068 C5H9NO+ 1 99.0679 1.07
107.0857 C8H11+ 1 107.0855 1.3
125.0963 C8H13O+ 1 125.0961 1.44
138.1277 C9H16N+ 1 138.1277 0.11
156.1383 C9H18NO+ 1 156.1383 -0.19
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
41.0386 3805463.5 29
43.0179 3157385.8 24
43.0543 2301132.5 17
44.0495 4075361 31
55.0178 30228600 235
55.0542 128102744 999
57.0699 17752314 138
58.0289 5445859.5 42
59.0491 8845798 68
67.0541 1848877.4 14
69.0335 4644922 36
69.0699 14000851 109
70.0652 3002934.8 23
79.0544 4133630 32
81.0699 3875057.2 30
82.0651 21420608 167
83.0494 3121291.2 24
83.0855 43713516 340
96.081 3175124.8 24
97.1012 17915016 139
99.068 2602950.2 20
107.0857 5248437.5 40
125.0963 3348011 26
138.1277 21864016 170
156.1383 14474558 112
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