ACCESSION: MSBNK-Eawag-EQ361906
RECORD_TITLE: Ecgonine-methyl-ester (EME); LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-001i-9100000000-0ea9518c171775f778ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0021 C3HO+ 1 53.0022 -1.15
53.0385 C4H5+ 1 53.0386 -0.88
55.0178 C3H3O+ 1 55.0178 -1.11
55.0542 C4H7+ 1 55.0542 -1.03
56.0494 C3H6N+ 1 56.0495 -1.17
57.0573 C3H7N+ 1 57.0573 -0.89
58.0287 C2H4NO+ 1 58.0287 -0.86
58.0651 C3H8N+ 1 58.0651 -1.13
59.0127 C2H3O2+ 1 59.0128 -1.45
59.0491 C3H7O+ 1 59.0491 -0.7
65.0385 C5H5+ 1 65.0386 -1.18
66.0463 C5H6+ 1 66.0464 -1.24
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 -1.47
69.0697 C5H9+ 1 69.0699 -2.27
70.065 C4H8N+ 1 70.0651 -1.37
71.0126 C3H3O2+ 1 71.0128 -1.77
71.049 C4H7O+ 1 71.0491 -1.57
76.0392 C2H6NO2+ 1 76.0393 -1.25
77.0384 C6H5+ 1 77.0386 -2.03
79.0541 C6H7+ 1 79.0542 -1.22
80.0494 C5H6N+ 1 80.0495 -1.32
81.0335 C5H5O+ 1 81.0335 -0.51
81.0573 C5H7N+ 1 81.0573 -0.5
81.0698 C6H9+ 1 81.0699 -0.82
82.065 C5H8N+ 1 82.0651 -1.29
83.0728 C5H9N+ 1 83.073 -1.69
84.0443 C4H6NO+ 1 84.0444 -1.43
84.0807 C5H10N+ 1 84.0808 -1.38
85.0646 C5H9O+ 1 85.0648 -2.13
90.0463 C7H6+ 1 90.0464 -1.35
91.0542 C7H7+ 1 91.0542 -0.84
93.0334 C6H5O+ 1 93.0335 -0.55
93.0698 C7H9+ 1 93.0699 -0.72
94.065 C6H8N+ 1 94.0651 -0.91
95.049 C6H7O+ 1 95.0491 -1.17
95.0729 C6H9N+ 1 95.073 -0.74
95.0854 C7H11+ 1 95.0855 -1.12
96.0807 C6H10N+ 1 96.0808 -1.2
97.0647 C6H9O+ 1 97.0648 -0.84
99.044 C5H7O2+ 1 99.0441 -0.77
100.0756 C5H10NO+ 1 100.0757 -1.2
103.054 C8H7+ 1 103.0542 -2.1
105.0446 C6H5N2+ 1 105.0447 -1.57
105.0698 C8H9+ 1 105.0699 -0.73
106.0651 C7H8N+ 1 106.0651 -0.15
107.049 C7H7O+ 1 107.0491 -1.23
107.0729 C7H9N+ 1 107.073 -0.75
108.0569 C7H8O+ 1 108.057 -0.8
108.0807 C7H10N+ 1 108.0808 -1.16
109.0647 C7H9O+ 1 109.0648 -0.47
109.0884 C7H11N+ 1 109.0886 -1.47
114.0912 C6H12NO+ 1 114.0913 -1.14
117.0571 C8H7N+ 1 117.0573 -1.54
118.0412 C8H6O+ 1 118.0413 -1.15
118.065 C8H8N+ 1 118.0651 -0.98
119.0491 C8H7O+ 1 119.0491 -0.68
120.0806 C8H10N+ 1 120.0808 -1.38
121.0647 C8H9O+ 1 121.0648 -0.67
122.0599 C7H8NO+ 1 122.06 -1.07
122.0963 C8H12N+ 1 122.0964 -1.19
123.0802 C8H11O+ 1 123.0804 -1.96
124.0755 C7H10NO+ 1 124.0757 -1.86
124.1119 C8H14N+ 1 124.1121 -1.18
125.0596 C7H9O2+ 1 125.0597 -1.17
126.0912 C7H12NO+ 1 126.0913 -0.88
132.0806 C9H10N+ 1 132.0808 -1.33
135.0677 C8H9NO+ 1 135.0679 -1
138.0913 C8H12NO+ 1 138.0913 -0.37
140.107 C8H14NO+ 1 140.107 -0.22
150.0912 C9H12NO+ 1 150.0913 -0.87
151.075 C9H11O2+ 1 151.0754 -2.22
152.0703 C8H10NO2+ 1 152.0706 -1.94
154.0861 C8H12NO2+ 1 154.0863 -0.88
156.1018 C8H14NO2+ 1 156.1019 -0.67
168.1018 C9H14NO2+ 1 168.1019 -0.57
182.1174 C10H16NO2+ 1 182.1176 -0.63
200.1279 C10H18NO3+ 1 200.1281 -1.1
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
53.0021 147710.1 1
53.0385 896262 9
55.0178 345926.5 3
55.0542 854354.8 9
56.0494 1058869 11
57.0573 2317983.2 25
58.0287 454730.2 4
58.0651 185282.2 2
59.0127 139935.4 1
59.0491 305809.3 3
65.0385 13242206 143
66.0463 288703.4 3
67.0416 4201405 45
67.0542 3758192 40
68.0494 12441518 135
69.0334 2969124 32
69.0697 193444.5 2
70.065 2681100 29
71.0126 1432735 15
71.049 679002.1 7
76.0392 173261.6 1
77.0384 739991.5 8
79.0541 7666552.5 83
80.0494 1861719.4 20
81.0335 281836.4 3
81.0573 1207757.4 13
81.0698 2622939.2 28
82.065 91957672 999
83.0728 17435678 189
84.0443 644250.3 6
84.0807 4354392.5 47
85.0646 146496.4 1
90.0463 189787 2
91.0542 19128884 207
93.0334 10608303 115
93.0698 2607071.2 28
94.065 11461609 124
95.049 1172656.9 12
95.0729 1139409.8 12
95.0854 223865.3 2
96.0807 7911435.5 85
97.0647 3920331.5 42
99.044 179194.2 1
100.0756 6027818 65
103.054 171362.4 1
105.0446 681869 7
105.0698 589959.2 6
106.0651 384948.1 4
107.049 227863.2 2
107.0729 1460618.1 15
108.0569 332717.9 3
108.0807 5608822 60
109.0647 519921.3 5
109.0884 224622.8 2
114.0912 231484 2
117.0571 830684.2 9
118.0412 1867038 20
118.065 162366.7 1
119.0491 7176399 77
120.0806 430884.7 4
121.0647 240311.5 2
122.0599 1392753.4 15
122.0963 5003803 54
123.0802 230285.3 2
124.0755 362795.2 3
124.1119 867575.3 9
125.0596 745029.9 8
126.0912 211260.2 2
132.0806 671522.4 7
135.0677 1034606.8 11
138.0913 168794.2 1
140.107 287004.9 3
150.0912 2563257.8 27
151.075 224545.9 2
152.0703 444899.3 4
154.0861 2331641.5 25
156.1018 139843.3 1
168.1018 196918.6 2
182.1174 7730993.5 83
200.1279 247975.5 2
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