ACCESSION: MSBNK-Eawag-EQ01153003
RECORD_TITLE: Methylecgonine; 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 11530

CH$NAME: Methylecgonine
CH$NAME: methyl 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₇NO₃
CH$EXACT_MASS: 199.1208434
CH$SMILES: CN1C2CCC1C(C(C2)O)C(=O)OC
CH$IUPAC: InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3
CH$LINK: PUBCHEM CID:251884
CH$LINK: INCHIKEY QIQNNBXHAYSQRY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 220696

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-225
AC$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 0.884 min

MS$FOCUSED_ION: BASE_PEAK 200.128
MS$FOCUSED_ION: PRECURSOR_M/Z 200.1281
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$SPLASH: splash10-0f89-1970000000-a52e2476f62409a06368
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.0651 C5H8N+ 1 82.0651 -0.41
  84.0807 C5H10N+ 1 84.0808 -0.78
  91.054 C7H7+ 1 91.0542 -2.4
  93.0697 C7H9+ 1 93.0699 -1.98
  96.0807 C6H10N+ 1 96.0808 -0.49
  100.0758 C5H10NO+ 1 100.0757 1.54
  108.081 C7H10N+ 1 108.0808 1.61
  119.0494 C8H7O+ 1 119.0491 1.82
  122.0967 C8H12N+ 1 122.0964 1.98
  124.1118 C8H14N+ 1 124.1121 -2.31
  150.0912 C9H12NO+ 1 150.0913 -1.21
  154.0863 C8H12NO2+ 1 154.0863 0.42
  156.1016 C8H14NO2+ 1 156.1019 -1.8
  168.1023 C9H14NO2+ 1 168.1019 2.13
  182.1175 C10H16NO2+ 1 182.1176 -0.48
  200.1281 C10H18NO3+ 1 200.1281 -0.29
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  82.0651 8075722 160
  84.0807 462368.5 9
  91.054 393625 7
  93.0697 368802.5 7
  96.0807 717173.9 14
  100.0758 641282.1 12
  108.081 689925.1 13
  119.0494 725986.7 14
  122.0967 488872.4 9
  124.1118 607527.8 12
  150.0912 2297052.8 45
  154.0863 490303.6 9
  156.1016 928043.9 18
  168.1023 1925001.2 38
  182.1175 50371940 999
  200.1281 48451092 960
//