ACCESSION: MSBNK-Eawag-EQ01153004
RECORD_TITLE: Methylecgonine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-001i-5910000000-761e247c1a36c4880be0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0652 C4H8N+ 1 70.0651 0.38
79.0542 C6H7+ 1 79.0542 0.08
82.0651 C5H8N+ 1 82.0651 -0.6
83.0729 C5H9N+ 1 83.073 -1.1
84.0806 C5H10N+ 1 84.0808 -2.23
91.0541 C7H7+ 1 91.0542 -1.48
93.0334 C6H5O+ 1 93.0335 -1.31
93.0698 C7H9+ 1 93.0699 -0.58
94.0648 C6H8N+ 1 94.0651 -3.04
96.0807 C6H10N+ 1 96.0808 -0.49
97.0647 C6H9O+ 1 97.0648 -0.56
100.0758 C5H10NO+ 1 100.0757 1.08
108.0808 C7H10N+ 1 108.0808 0.63
118.0412 C8H6O+ 1 118.0413 -1.22
119.0492 C8H7O+ 1 119.0491 0.8
122.0962 C8H12N+ 1 122.0964 -1.89
124.0754 C7H10NO+ 1 124.0757 -2.06
124.1119 C8H14N+ 1 124.1121 -1.82
125.0598 C7H9O2+ 1 125.0597 0.65
150.0913 C9H12NO+ 1 150.0913 0.01
154.0864 C8H12NO2+ 1 154.0863 1.01
156.1019 C8H14NO2+ 1 156.1019 -0.34
182.1175 C10H16NO2+ 1 182.1176 -0.31
200.1281 C10H18NO3+ 1 200.1281 -0.14
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
70.0652 235189.2 6
79.0542 284424.7 7
82.0651 23843526 613
83.0729 1439501 37
84.0806 913379.6 23
91.0541 1383069.5 35
93.0334 1396545.2 35
93.0698 898808.4 23
94.0648 471230.8 12
96.0807 1554040.8 39
97.0647 331977.5 8
100.0758 2138039.5 55
108.0808 2236262.8 57
118.0412 343981.5 8
119.0492 2262736.8 58
122.0962 1854672.4 47
124.0754 403440.1 10
124.1119 761316.8 19
125.0598 358081.2 9
150.0913 3230516.8 83
154.0864 1504881 38
156.1019 670657.9 17
182.1175 38825400 999
200.1281 11428827 294
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