ACCESSION: MSBNK-Eawag-EQ01153005
RECORD_TITLE: Methylecgonine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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-9500000000-347ab78a3b4de57b5928
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0126 C2H3O2+ 1 59.0128 -2.58
65.0385 C5H5+ 1 65.0386 -1.86
67.0542 C5H7+ 1 67.0542 -0.29
68.0493 C4H6N+ 1 68.0495 -2.09
69.0333 C4H5O+ 1 69.0335 -2.36
70.0649 C4H8N+ 1 70.0651 -2.56
79.0541 C6H7+ 1 79.0542 -1.08
81.07 C6H9+ 1 81.0699 1.29
82.0651 C5H8N+ 1 82.0651 -0.69
83.0729 C5H9N+ 1 83.073 -0.28
84.0806 C5H10N+ 1 84.0808 -1.69
91.0541 C7H7+ 1 91.0542 -1.9
93.0333 C6H5O+ 1 93.0335 -2.05
93.0699 C7H9+ 1 93.0699 -0.26
94.065 C6H8N+ 1 94.0651 -1.02
96.0806 C6H10N+ 1 96.0808 -1.52
97.0648 C6H9O+ 1 97.0648 0.31
100.0756 C5H10NO+ 1 100.0757 -0.52
107.0727 C7H9N+ 1 107.073 -1.95
108.0809 C7H10N+ 1 108.0808 0.84
118.0412 C8H6O+ 1 118.0413 -1.35
119.0491 C8H7O+ 1 119.0491 -0.68
122.0599 C7H8NO+ 1 122.06 -0.82
122.0965 C8H12N+ 1 122.0964 0.3
124.0755 C7H10NO+ 1 124.0757 -1.81
124.1122 C8H14N+ 1 124.1121 0.89
125.0599 C7H9O2+ 1 125.0597 1.32
132.0808 C9H10N+ 1 132.0808 0.11
150.0917 C9H12NO+ 1 150.0913 2.24
154.086 C8H12NO2+ 1 154.0863 -1.56
156.1022 C8H14NO2+ 1 156.1019 2.01
168.1017 C9H14NO2+ 1 168.1019 -0.96
182.1175 C10H16NO2+ 1 182.1176 -0.48
200.1278 C10H18NO3+ 1 200.1281 -1.66
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
59.0126 265759.2 7
65.0385 1181347.2 35
67.0542 765281.3 22
68.0493 1366625.4 40
69.0333 377757.4 11
70.0649 621242.3 18
79.0541 1049478.8 31
81.07 557425 16
82.0651 33389102 999
83.0729 4415969.5 132
84.0806 1162978 34
91.0541 3634508.5 108
93.0333 3463044.5 103
93.0699 1525765.9 45
94.065 1719283.6 51
96.0806 2844650.8 85
97.0648 857838.6 25
100.0756 2862043.5 85
107.0727 339192.4 10
108.0809 2609349.5 78
118.0412 613687 18
119.0491 4011450.5 120
122.0599 254531.1 7
122.0965 2646341.2 79
124.0755 431676.4 12
124.1122 739319.4 22
125.0599 598951.9 17
132.0808 275287 8
150.0917 2651076.8 79
154.086 1920101.5 57
156.1022 408192.3 12
168.1017 472038.5 14
182.1175 18356712 549
200.1278 2309877.8 69
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