ACCESSION: MSBNK-Eawag-EQ01153008
RECORD_TITLE: Methylecgonine; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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: splash10-0159-9000000000-4970236531bcec908192
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.64
55.0543 C4H7+ 1 55.0542 1.44
56.0494 C3H6N+ 1 56.0495 -0.52
57.0573 C3H7N+ 1 57.0573 0.15
65.0386 C5H5+ 1 65.0386 -0.34
67.0416 C4H5N+ 1 67.0417 -0.82
67.0543 C5H7+ 1 67.0542 0.39
68.0495 C4H6N+ 1 68.0495 -0.18
69.0335 C4H5O+ 1 69.0335 0.18
70.0652 C4H8N+ 1 70.0651 1.58
71.0129 C3H3O2+ 1 71.0128 1.6
77.0386 C6H5+ 1 77.0386 0.07
79.0542 C6H7+ 1 79.0542 0.17
80.0494 C5H6N+ 1 80.0495 -1.36
81.0575 C5H7N+ 1 81.0573 2.84
82.0651 C5H8N+ 1 82.0651 -0.32
83.0728 C5H9N+ 1 83.073 -2.2
84.0807 C5H10N+ 1 84.0808 -1.05
91.0542 C7H7+ 1 91.0542 -0.05
94.0651 C6H8N+ 1 94.0651 -0.61
95.0493 C6H7O+ 1 95.0491 1.96
96.0807 C6H10N+ 1 96.0808 -0.49
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
53.0385 930115.6 77
55.0543 757907.8 63
56.0494 954612.2 79
57.0573 1143370 95
65.0386 5981128.5 500
67.0416 2912671.2 243
67.0543 1007064.9 84
68.0495 5304819.5 444
69.0335 605053.6 50
70.0652 403664.1 33
71.0129 987915.4 82
77.0386 1051175 88
79.0542 1098859.2 92
80.0494 866302.1 72
81.0575 454842 38
82.0651 11927484 999
83.0728 1019914.1 85
84.0807 325907.5 27
91.0542 2321504.8 194
94.0651 3662362 306
95.0493 294481.9 24
96.0807 406109.3 34
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