ACCESSION: MSBNK-Eawag-EQ361905
RECORD_TITLE: Ecgonine-methyl-ester (EME); LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-001i-9400000000-9eeb042aba6e1e7e7b49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.88
55.0178 C3H3O+ 1 55.0178 -1.29
55.0541 C4H7+ 1 55.0542 -1.57
56.0494 C3H6N+ 1 56.0495 -0.64
57.0572 C3H7N+ 1 57.0573 -1.06
58.0287 C2H4NO+ 1 58.0287 -1.04
58.065 C3H8N+ 1 58.0651 -1.48
59.0127 C2H3O2+ 1 59.0128 -1.79
59.049 C3H7O+ 1 59.0491 -1.88
65.0385 C5H5+ 1 65.0386 -1.33
67.0416 C4H5N+ 1 67.0417 -1.2
67.0541 C5H7+ 1 67.0542 -1.44
68.0494 C4H6N+ 1 68.0495 -1.41
69.0334 C4H5O+ 1 69.0335 -1.47
70.065 C4H8N+ 1 70.0651 -1.37
71.0126 C3H3O2+ 1 71.0128 -1.63
71.0489 C4H7O+ 1 71.0491 -3.25
76.0392 C2H6NO2+ 1 76.0393 -1.77
77.0384 C6H5+ 1 77.0386 -2.03
79.0541 C6H7+ 1 79.0542 -1.48
80.0493 C5H6N+ 1 80.0495 -1.94
81.0573 C5H7N+ 1 81.0573 -0.38
81.0698 C6H9+ 1 81.0699 -0.7
82.065 C5H8N+ 1 82.0651 -1.41
83.0728 C5H9N+ 1 83.073 -1.81
84.0443 C4H6NO+ 1 84.0444 -1.43
84.0807 C5H10N+ 1 84.0808 -1.38
85.0646 C5H9O+ 1 85.0648 -2.72
91.0542 C7H7+ 1 91.0542 -0.84
93.0334 C6H5O+ 1 93.0335 -0.77
93.0698 C7H9+ 1 93.0699 -0.82
94.065 C6H8N+ 1 94.0651 -1.02
95.049 C6H7O+ 1 95.0491 -1.91
95.0728 C6H9N+ 1 95.073 -1.16
95.0854 C7H11+ 1 95.0855 -1.86
96.0806 C6H10N+ 1 96.0808 -1.41
97.0647 C6H9O+ 1 97.0648 -0.73
99.044 C5H7O2+ 1 99.0441 -0.46
100.0756 C5H10NO+ 1 100.0757 -1.4
105.0447 C6H5N2+ 1 105.0447 0.05
105.0698 C8H9+ 1 105.0699 -0.73
106.065 C7H8N+ 1 106.0651 -1
107.049 C7H7O+ 1 107.0491 -1.04
107.0728 C7H9N+ 1 107.073 -1.31
108.0806 C7H10N+ 1 108.0808 -1.35
109.0647 C7H9O+ 1 109.0648 -1.11
109.0885 C7H11N+ 1 109.0886 -1.11
114.0912 C6H12NO+ 1 114.0913 -0.97
117.0571 C8H7N+ 1 117.0573 -2.14
118.0412 C8H6O+ 1 118.0413 -1.24
119.0491 C8H7O+ 1 119.0491 -0.68
120.0807 C8H10N+ 1 120.0808 -0.71
121.0646 C8H9O+ 1 121.0648 -1.42
122.0599 C7H8NO+ 1 122.06 -0.82
122.0963 C8H12N+ 1 122.0964 -1.19
123.0803 C8H11O+ 1 123.0804 -1.47
124.0756 C7H10NO+ 1 124.0757 -0.57
124.112 C8H14N+ 1 124.1121 -0.93
125.0596 C7H9O2+ 1 125.0597 -0.85
126.0912 C7H12NO+ 1 126.0913 -1.03
132.0807 C9H10N+ 1 132.0808 -0.8
133.0645 C9H9O+ 1 133.0648 -2.19
135.0677 C8H9NO+ 1 135.0679 -1.37
138.0911 C8H12NO+ 1 138.0913 -1.67
140.1068 C8H14NO+ 1 140.107 -1.43
150.0912 C9H12NO+ 1 150.0913 -0.67
151.0753 C9H11O2+ 1 151.0754 -0.44
152.0705 C8H10NO2+ 1 152.0706 -0.89
154.0861 C8H12NO2+ 1 154.0863 -0.94
156.1017 C8H14NO2+ 1 156.1019 -1.25
164.107 C10H14NO+ 1 164.107 -0.25
168.1017 C9H14NO2+ 1 168.1019 -1.1
182.1174 C10H16NO2+ 1 182.1176 -0.63
200.1279 C10H18NO3+ 1 200.1281 -0.95
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
53.0385 363386.8 3
55.0178 224445.4 2
55.0541 386819.7 3
56.0494 504029.4 4
57.0572 1395756.5 13
58.0287 405644.6 3
58.065 333890.3 3
59.0127 207104.9 2
59.049 286972.4 2
65.0385 6288808.5 61
67.0416 1949121.2 18
67.0541 2122896 20
68.0494 5691851 55
69.0334 1392980.5 13
70.065 2132511.5 20
71.0126 493522.6 4
71.0489 339769.4 3
76.0392 319729 3
77.0384 348662.2 3
79.0541 5283018 51
80.0493 738978.4 7
81.0573 580545.8 5
81.0698 1839041.5 17
82.065 102595968 999
83.0728 15241773 148
84.0443 547868.4 5
84.0807 3989505.2 38
85.0646 164540.3 1
91.0542 14546391 141
93.0334 11379895 110
93.0698 3985409.5 38
94.065 6153186 59
95.049 529712.2 5
95.0728 866289.8 8
95.0854 184688.7 1
96.0806 8188211 79
97.0647 3691157.5 35
99.044 154075.3 1
100.0756 7482096 72
105.0447 310462.7 3
105.0698 754141.2 7
106.065 190450.4 1
107.049 357632.2 3
107.0728 1021833.2 9
108.0806 8663190 84
109.0647 832437.9 8
109.0885 159498.8 1
114.0912 461481.6 4
117.0571 423791.3 4
118.0412 2078621.2 20
119.0491 10557191 102
120.0807 215120.9 2
121.0646 351229.7 3
122.0599 1030831.6 10
122.0963 8187053.5 79
123.0803 416598.4 4
124.0756 985470.1 9
124.112 2081078 20
125.0596 1502468 14
126.0912 247112.1 2
132.0807 1077924.2 10
133.0645 247008.6 2
135.0677 1015767.2 9
138.0911 514427.7 5
140.1068 579900.6 5
150.0912 7783849.5 75
151.0753 588422.2 5
152.0705 217340.7 2
154.0861 4220476 41
156.1017 876719.2 8
164.107 188957.3 1
168.1017 945382.4 9
182.1174 35740560 348
200.1279 3311305 32
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