ACCESSION: MSBNK-Eawag-EQ01153007
RECORD_TITLE: Methylecgonine; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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: splash10-00lr-9000000000-e5b7df78abbc21a542ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.01
55.0542 C4H7+ 1 55.0542 0.26
56.0495 C3H6N+ 1 56.0495 1.11
57.0573 C3H7N+ 1 57.0573 0.75
59.0128 C2H3O2+ 1 59.0128 0.32
65.0385 C5H5+ 1 65.0386 -0.92
67.0416 C4H5N+ 1 67.0417 -0.25
67.0542 C5H7+ 1 67.0542 -0.52
68.0494 C4H6N+ 1 68.0495 -0.52
69.0335 C4H5O+ 1 69.0335 -0.59
70.0652 C4H8N+ 1 70.0651 1.03
71.0129 C3H3O2+ 1 71.0128 1.92
77.0387 C6H5+ 1 77.0386 1.75
79.0542 C6H7+ 1 79.0542 -0.89
80.0496 C5H6N+ 1 80.0495 2.17
81.0574 C5H7N+ 1 81.0573 1.8
81.0697 C6H9+ 1 81.0699 -1.72
82.0651 C5H8N+ 1 82.0651 -0.6
83.0729 C5H9N+ 1 83.073 -0.55
84.0808 C5H10N+ 1 84.0808 0.49
91.0542 C7H7+ 1 91.0542 -0.81
93.0337 C6H5O+ 1 93.0335 2.21
93.0699 C7H9+ 1 93.0699 0.24
94.065 C6H8N+ 1 94.0651 -1.02
95.0492 C6H7O+ 1 95.0491 0.76
96.0807 C6H10N+ 1 96.0808 -1.12
97.0651 C6H9O+ 1 97.0648 3.14
100.0757 C5H10NO+ 1 100.0757 -0.06
107.0731 C7H9N+ 1 107.073 1.33
108.0808 C7H10N+ 1 108.0808 0.2
119.0496 C8H7O+ 1 119.0491 3.94
122.0966 C8H12N+ 1 122.0964 1.8
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
53.0386 692710.2 38
55.0542 604928.4 33
56.0495 583126.4 32
57.0573 1351233.5 74
59.0128 361134.7 19
65.0385 5433745 299
67.0416 1619697.5 89
67.0542 1237822.5 68
68.0494 6077915.5 335
69.0335 1062667.4 58
70.0652 658832.4 36
71.0129 587232.1 32
77.0387 908811.4 50
79.0542 1859211.1 102
80.0496 443756.1 24
81.0574 355160.7 19
81.0697 495130.6 27
82.0651 18095590 999
83.0729 3157507.8 174
84.0808 1130252.5 62
91.0542 4431955 244
93.0337 716309.3 39
93.0699 219099.2 12
94.065 3909755 215
95.0492 236602.5 13
96.0807 1163675.9 64
97.0651 592658.8 32
100.0757 413308.9 22
107.0731 274303.5 15
108.0808 580744.5 32
119.0496 278814.1 15
122.0966 300850.6 16
//
