ACCESSION: MSBNK-Eawag-EQ01153006
RECORD_TITLE: Methylecgonine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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-9100000000-35d5c4787e174815b776
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.21
55.0541 C4H7+ 1 55.0542 -2.72
57.0572 C3H7N+ 1 57.0573 -1.92
59.0127 C2H3O2+ 1 59.0128 -0.19
65.0385 C5H5+ 1 65.0386 -1.04
67.0418 C4H5N+ 1 67.0417 1.57
67.0541 C5H7+ 1 67.0542 -1.43
68.0494 C4H6N+ 1 68.0495 -0.63
69.0334 C4H5O+ 1 69.0335 -1.25
70.0652 C4H8N+ 1 70.0651 1.14
71.0127 C3H3O2+ 1 71.0128 -0.12
77.0386 C6H5+ 1 77.0386 -0.23
79.0543 C6H7+ 1 79.0542 0.56
81.0699 C6H9+ 1 81.0699 0.17
82.0651 C5H8N+ 1 82.0651 -0.5
83.0729 C5H9N+ 1 83.073 -0.46
84.081 C5H10N+ 1 84.0808 2.39
91.0542 C7H7+ 1 91.0542 -0.3
93.0334 C6H5O+ 1 93.0335 -0.49
93.07 C7H9+ 1 93.0699 1.47
94.0651 C6H8N+ 1 94.0651 0.04
95.0732 C6H9N+ 1 95.073 2.62
96.0807 C6H10N+ 1 96.0808 -0.88
97.0648 C6H9O+ 1 97.0648 0.07
100.0756 C5H10NO+ 1 100.0757 -0.67
107.0729 C7H9N+ 1 107.073 -0.1
108.0807 C7H10N+ 1 108.0808 -0.5
118.0413 C8H6O+ 1 118.0413 0.2
119.0492 C8H7O+ 1 119.0491 0.54
122.0601 C7H8NO+ 1 122.06 0.87
122.0963 C8H12N+ 1 122.0964 -0.7
124.1124 C8H14N+ 1 124.1121 2.61
154.0867 C8H12NO2+ 1 154.0863 2.6
182.1175 C10H16NO2+ 1 182.1176 -0.48
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
53.0386 455439 16
55.0541 196379.8 7
57.0572 757033.9 27
59.0127 547918.8 20
65.0385 3258329.2 120
67.0418 441747 16
67.0541 1149511.5 42
68.0494 2296852.8 84
69.0334 694489.1 25
70.0652 799908.1 29
71.0127 198796.4 7
77.0386 296173.3 10
79.0543 1999468.1 73
81.0699 690920.9 25
82.0651 27047442 999
83.0729 5264582 194
84.081 1193401 44
91.0542 4359229.5 161
93.0334 2701190.8 99
93.07 876595.5 32
94.0651 2791263.8 103
95.0732 213971.9 7
96.0807 2388411.5 88
97.0648 1274931.1 47
100.0756 1773449.2 65
107.0729 215463.4 7
108.0807 1668667.1 61
118.0413 558403.2 20
119.0492 2351593.2 86
122.0601 315718.5 11
122.0963 1773768.1 65
124.1124 326952.8 12
154.0867 712722.3 26
182.1175 4002917.8 147
//
