ACCESSION: MSBNK-Eawag-EQ361908
RECORD_TITLE: Ecgonine-methyl-ester (EME); LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-0159-9000000000-04a2c8bfd5bd5650ad5f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.23
51.0229 C4H3+ 1 51.0229 -0.13
52.0308 C4H4+ 1 52.0308 0.55
53.0022 C3HO+ 1 53.0022 -0.21
53.0386 C4H5+ 1 53.0386 -0.31
53.9975 C2NO+ 1 53.9974 0.18
54.0099 C3H2O+ 1 54.01 -2.52
54.0338 C3H4N+ 1 54.0338 -0.29
54.0464 C4H6+ 1 54.0464 -0.77
55.0178 C3H3O+ 1 55.0178 -0.93
55.0416 C3H5N+ 1 55.0417 -0.74
55.0542 C4H7+ 1 55.0542 -0.48
56.0494 C3H6N+ 1 56.0495 -0.64
57.0573 C3H7N+ 1 57.0573 -0.54
58.0287 C2H4NO+ 1 58.0287 -0.86
58.0651 C3H8N+ 1 58.0651 -0.79
59.049 C3H7O+ 1 59.0491 -2.73
63.0228 C5H3+ 1 63.0229 -2.32
64.0306 C5H4+ 1 64.0308 -2.05
65.0385 C5H5+ 1 65.0386 -0.72
66.0464 C5H6+ 1 66.0464 -0.78
67.0416 C4H5N+ 1 67.0417 -0.61
67.0542 C5H7+ 1 67.0542 -0.99
68.0494 C4H6N+ 1 68.0495 -0.82
69.0334 C4H5O+ 1 69.0335 -1.03
70.065 C4H8N+ 1 70.0651 -1.22
71.0127 C3H3O2+ 1 71.0128 -0.93
71.049 C4H7O+ 1 71.0491 -1.43
72.0806 C4H10N+ 1 72.0808 -3.13
77.0385 C6H5+ 1 77.0386 -1.51
78.0338 C5H4N+ 1 78.0338 -0.71
78.0464 C6H6+ 1 78.0464 -0.28
79.0415 C5H5N+ 1 79.0417 -1.65
79.0542 C6H7+ 1 79.0542 -0.97
80.0494 C5H6N+ 1 80.0495 -1.07
81.0334 C5H5O+ 1 81.0335 -1.25
81.0573 C5H7N+ 1 81.0573 -0.5
81.0699 C6H9+ 1 81.0699 -0.21
82.065 C5H8N+ 1 82.0651 -0.92
83.0728 C5H9N+ 1 83.073 -1.33
84.0444 C4H6NO+ 1 84.0444 -0.24
84.0807 C5H10N+ 1 84.0808 -0.54
89.0385 C7H5+ 1 89.0386 -1.08
90.0464 C7H6+ 1 90.0464 -0.46
91.0542 C7H7+ 1 91.0542 -0.51
92.0494 C6H6N+ 1 92.0495 -0.28
93.0334 C6H5O+ 1 93.0335 -0.55
93.0572 C6H7N+ 1 93.0573 -0.87
93.0699 C7H9+ 1 93.0699 -0.18
94.0651 C6H8N+ 1 94.0651 -0.49
95.0491 C6H7O+ 1 95.0491 -0.54
96.0443 C5H6NO+ 1 96.0444 -0.63
96.0807 C6H10N+ 1 96.0808 -1.1
97.0647 C6H9O+ 1 97.0648 -0.63
100.0755 C5H10NO+ 1 100.0757 -1.7
105.0447 C6H5N2+ 1 105.0447 -0.61
106.065 C7H8N+ 1 106.0651 -0.71
107.049 C7H7O+ 1 107.0491 -1.13
107.0729 C7H9N+ 1 107.073 -0.29
108.0568 C7H8O+ 1 108.057 -1.45
108.0807 C7H10N+ 1 108.0808 -1.07
110.0599 C6H8NO+ 1 110.06 -1.37
117.0572 C8H7N+ 1 117.0573 -0.69
118.0411 C8H6O+ 1 118.0413 -2.17
119.0489 C8H7O+ 1 119.0491 -2.11
120.0443 C7H6NO+ 1 120.0444 -1.17
120.0808 C8H10N+ 1 120.0808 -0.13
122.0598 C7H8NO+ 1 122.06 -1.8
122.0964 C8H12N+ 1 122.0964 -0.05
130.0653 C9H8N+ 1 130.0651 1.11
134.06 C8H8NO+ 1 134.06 -0.3
138.0547 C7H8NO2+ 1 138.055 -1.7
152.0705 C8H10NO2+ 1 152.0706 -0.36
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
50.0151 405602 12
51.0229 528325.1 16
52.0308 39699.2 1
53.0022 689724.9 21
53.0386 2412122.5 75
53.9975 269433.4 8
54.0099 39277.9 1
54.0338 457115.6 14
54.0464 322573.7 10
55.0178 253506.4 7
55.0416 201070.7 6
55.0542 1921153.2 60
56.0494 2493445 78
57.0573 1863567.8 58
58.0287 219517.7 6
58.0651 195914.8 6
59.049 38750.5 1
63.0228 174290.1 5
64.0306 32092.1 1
65.0385 16476957 518
66.0464 950942.1 29
67.0416 13673479 430
67.0542 2652982 83
68.0494 16649489 523
69.0334 1567795 49
70.065 815827.9 25
71.0127 1880233.9 59
71.049 145124.4 4
72.0806 67322.7 2
77.0385 1403335.4 44
78.0338 334784.2 10
78.0464 144911.9 4
79.0415 435784.2 13
79.0542 2647035.2 83
80.0494 3944192.8 124
81.0334 494897 15
81.0573 1604200.8 50
81.0699 370164.8 11
82.065 31758724 999
83.0728 1793748.2 56
84.0444 152107.6 4
84.0807 1220888 38
89.0385 759037.3 23
90.0464 749946.3 23
91.0542 6940076.5 218
92.0494 251442.2 7
93.0334 289908.2 9
93.0572 844244.9 26
93.0699 137977.7 4
94.0651 13841932 435
95.0491 2495225.5 78
96.0443 656620.4 20
96.0807 607513.8 19
97.0647 222221.3 6
100.0755 206267.6 6
105.0447 1600974.5 50
106.065 1092219.6 34
107.049 276638.8 8
107.0729 474166 14
108.0568 37214.9 1
108.0807 497970.1 15
110.0599 152808.1 4
117.0572 278855.5 8
118.0411 138117.7 4
119.0489 44103.5 1
120.0443 42684.2 1
120.0808 150990.6 4
122.0598 58067.9 1
122.0964 76086.2 2
130.0653 34037 1
134.06 128117.1 4
138.0547 169006.9 5
152.0705 35969.9 1
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