ACCESSION: MSBNK-Eawag-EQ361907
RECORD_TITLE: Ecgonine-methyl-ester (EME); LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3619
CH$NAME: Ecgonine-methyl-ester (EME)
CH$NAME: Ecgonine methyl ester
CH$NAME: Methyl 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H17NO3
CH$EXACT_MASS: 199.12084
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$LINK: CAS
6628-20-2
CH$LINK: PUBCHEM
CID:251884
CH$LINK: INCHIKEY
QIQNNBXHAYSQRY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
220696
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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 35000
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 0.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 200.1275
MS$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 1.9.6
PK$SPLASH: splash10-00lr-9000000000-172d389e00a8bc885000
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -1.03
51.0229 C4H3+ 1 51.0229 -1.3
53.0022 C3HO+ 1 53.0022 -0.77
53.0385 C4H5+ 1 53.0386 -0.69
53.9975 C2NO+ 1 53.9974 0.18
54.0338 C3H4N+ 1 54.0338 -0.66
54.0463 C4H6+ 1 54.0464 -1.88
55.0178 C3H3O+ 1 55.0178 -0.75
55.0416 C3H5N+ 1 55.0417 -0.37
55.0542 C4H7+ 1 55.0542 -0.67
56.0494 C3H6N+ 1 56.0495 -0.99
57.0572 C3H7N+ 1 57.0573 -1.06
58.0286 C2H4NO+ 1 58.0287 -2.07
58.0651 C3H8N+ 1 58.0651 -0.61
59.0126 C2H3O2+ 1 59.0128 -1.96
59.0491 C3H7O+ 1 59.0491 -1.21
65.0385 C5H5+ 1 65.0386 -1.02
66.0463 C5H6+ 1 66.0464 -1.54
67.0416 C4H5N+ 1 67.0417 -1.05
67.0542 C5H7+ 1 67.0542 -1.14
68.0494 C4H6N+ 1 68.0495 -1.26
69.0334 C4H5O+ 1 69.0335 -1.18
69.0698 C5H9+ 1 69.0699 -0.68
70.065 C4H8N+ 1 70.0651 -1.37
71.0127 C3H3O2+ 1 71.0128 -1.35
71.0491 C4H7O+ 1 71.0491 -1
72.0806 C4H10N+ 1 72.0808 -2.3
77.0384 C6H5+ 1 77.0386 -1.77
78.0337 C5H4N+ 1 78.0338 -1.35
78.0463 C6H6+ 1 78.0464 -0.92
79.0541 C6H7+ 1 79.0542 -1.22
80.0494 C5H6N+ 1 80.0495 -1.32
81.0334 C5H5O+ 1 81.0335 -0.63
81.0572 C5H7N+ 1 81.0573 -0.62
81.0698 C6H9+ 1 81.0699 -0.58
82.065 C5H8N+ 1 82.0651 -1.29
83.0728 C5H9N+ 1 83.073 -1.69
84.0443 C4H6NO+ 1 84.0444 -1.31
84.0807 C5H10N+ 1 84.0808 -1.02
89.0384 C7H5+ 1 89.0386 -1.65
90.0464 C7H6+ 1 90.0464 -0.46
91.0542 C7H7+ 1 91.0542 -0.84
92.0494 C6H6N+ 1 92.0495 -0.82
93.0334 C6H5O+ 1 93.0335 -0.55
93.0572 C6H7N+ 1 93.0573 -0.76
93.0698 C7H9+ 1 93.0699 -0.82
94.065 C6H8N+ 1 94.0651 -0.8
95.049 C6H7O+ 1 95.0491 -0.96
95.0729 C6H9N+ 1 95.073 -1.06
96.0443 C5H6NO+ 1 96.0444 -1.25
96.0806 C6H10N+ 1 96.0808 -1.41
97.0647 C6H9O+ 1 97.0648 -0.73
100.0756 C5H10NO+ 1 100.0757 -1.3
103.0541 C8H7+ 1 103.0542 -1.23
105.0446 C6H5N2+ 1 105.0447 -0.9
105.0697 C8H9+ 1 105.0699 -1.21
106.065 C7H8N+ 1 106.0651 -1.09
107.049 C7H7O+ 1 107.0491 -1.23
107.0728 C7H9N+ 1 107.073 -1.22
108.0568 C7H8O+ 1 108.057 -1.54
108.0806 C7H10N+ 1 108.0808 -1.26
109.0648 C7H9O+ 1 109.0648 -0.38
110.0599 C6H8NO+ 1 110.06 -1.64
117.0571 C8H7N+ 1 117.0573 -1.63
118.0412 C8H6O+ 1 118.0413 -0.82
118.0649 C8H8N+ 1 118.0651 -2.08
119.0491 C8H7O+ 1 119.0491 -0.51
120.0807 C8H10N+ 1 120.0808 -0.8
122.06 C7H8NO+ 1 122.06 -0.49
122.0963 C8H12N+ 1 122.0964 -1.19
124.112 C8H14N+ 1 124.1121 -0.29
125.0594 C7H9O2+ 1 125.0597 -2.21
132.0805 C9H10N+ 1 132.0808 -1.78
134.0599 C8H8NO+ 1 134.06 -1.27
135.0677 C8H9NO+ 1 135.0679 -1.15
138.0547 C7H8NO2+ 1 138.055 -1.7
150.0909 C9H12NO+ 1 150.0913 -2.73
152.0705 C8H10NO2+ 1 152.0706 -0.56
154.0859 C8H12NO2+ 1 154.0863 -2.43
182.1172 C10H16NO2+ 1 182.1176 -1.73
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
50.0151 173122 3
51.0229 200487.5 3
53.0022 420472.1 7
53.0385 1950318.9 34
53.9975 89010.9 1
54.0338 150775.3 2
54.0463 203339 3
55.0178 396733.3 6
55.0416 140820.2 2
55.0542 1727179.8 30
56.0494 2199768.5 38
57.0572 2730833.2 47
58.0286 295390.1 5
58.0651 68799.8 1
59.0126 66528.2 1
59.0491 88815.2 1
65.0385 19051250 334
66.0463 780021.2 13
67.0416 10151530 178
67.0542 4210091 73
68.0494 19277580 338
69.0334 3347266.2 58
69.0698 190941.8 3
70.065 1884419.6 33
71.0127 2187922.5 38
71.0491 395873.2 6
72.0806 71885.6 1
77.0384 1366593.9 23
78.0337 60337.9 1
78.0463 135563.3 2
79.0541 5812108.5 101
80.0494 3252844 57
81.0334 421786.8 7
81.0572 1881596.8 33
81.0698 1147047.1 20
82.065 56958156 999
83.0728 7711684.5 135
84.0443 324422.3 5
84.0807 2726595.5 47
89.0384 169679.8 2
90.0464 633763.2 11
91.0542 14729351 258
92.0494 145600.9 2
93.0334 2503637.5 43
93.0572 680533.2 11
93.0698 702942.7 12
94.065 15605939 273
95.049 2646705.5 46
95.0729 460994.4 8
96.0443 405110.5 7
96.0806 2894000.2 50
97.0647 1269763.2 22
100.0756 1288320.1 22
103.0541 60022.3 1
105.0446 1418868.4 24
105.0697 192794.7 3
106.065 1103375.6 19
107.049 448404.2 7
107.0728 1159214.9 20
108.0568 240698.8 4
108.0806 1473658 25
109.0648 87614.8 1
110.0599 179080.1 3
117.0571 639317.6 11
118.0412 517902 9
118.0649 148699.7 2
119.0491 976661.7 17
120.0807 221874.9 3
122.06 474807.7 8
122.0963 765443.2 13
124.112 137402.5 2
125.0594 69316 1
132.0805 84308.6 1
134.0599 141238 2
135.0677 295303.5 5
138.0547 347868.5 6
150.0909 85718.5 1
152.0705 253980.5 4
154.0859 217696.8 3
182.1172 151279.5 2
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