ACCESSION: MSBNK-Eawag-EQ361904
RECORD_TITLE: Ecgonine-methyl-ester (EME); LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-001i-6910000000-57d6da769ce41c3c179a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.26
56.0494 C3H6N+ 1 56.0495 -0.99
57.0572 C3H7N+ 1 57.0573 -1.94
58.0286 C2H4NO+ 1 58.0287 -1.55
58.0651 C3H8N+ 1 58.0651 -0.44
59.0127 C2H3O2+ 1 59.0128 -1.28
59.049 C3H7O+ 1 59.0491 -1.71
65.0385 C5H5+ 1 65.0386 -1.48
67.0415 C4H5N+ 1 67.0417 -1.95
67.0541 C5H7+ 1 67.0542 -1.59
68.0494 C4H6N+ 1 68.0495 -1.85
69.0334 C4H5O+ 1 69.0335 -1.9
70.065 C4H8N+ 1 70.0651 -1.79
76.0392 C2H6NO2+ 1 76.0393 -1.25
79.0541 C6H7+ 1 79.0542 -1.48
80.0492 C5H6N+ 1 80.0495 -2.94
81.0698 C6H9+ 1 81.0699 -0.45
82.065 C5H8N+ 1 82.0651 -1.41
83.0728 C5H9N+ 1 83.073 -1.93
84.0442 C4H6NO+ 1 84.0444 -2.5
84.0807 C5H10N+ 1 84.0808 -1.38
86.0599 C4H8NO+ 1 86.06 -1.28
91.0541 C7H7+ 1 91.0542 -1.06
93.0334 C6H5O+ 1 93.0335 -0.87
93.0698 C7H9+ 1 93.0699 -0.93
94.065 C6H8N+ 1 94.0651 -1.34
95.0728 C6H9N+ 1 95.073 -1.8
96.0806 C6H10N+ 1 96.0808 -1.41
97.0647 C6H9O+ 1 97.0648 -0.84
100.0756 C5H10NO+ 1 100.0757 -1.4
105.0697 C8H9+ 1 105.0699 -1.4
107.049 C7H7O+ 1 107.0491 -1.32
107.0729 C7H9N+ 1 107.073 -0.29
108.0806 C7H10N+ 1 108.0808 -1.44
109.0646 C7H9O+ 1 109.0648 -1.94
114.0913 C6H12NO+ 1 114.0913 -0.44
117.0573 C8H7N+ 1 117.0573 -0.26
118.0411 C8H6O+ 1 118.0413 -1.66
119.049 C8H7O+ 1 119.0491 -0.77
121.0647 C8H9O+ 1 121.0648 -0.67
122.0599 C7H8NO+ 1 122.06 -0.99
122.0963 C8H12N+ 1 122.0964 -1.28
123.0803 C8H11O+ 1 123.0804 -1.39
124.0755 C7H10NO+ 1 124.0757 -1.21
124.112 C8H14N+ 1 124.1121 -0.85
125.0596 C7H9O2+ 1 125.0597 -0.85
126.0911 C7H12NO+ 1 126.0913 -1.51
128.0703 C6H10NO2+ 1 128.0706 -1.99
132.0806 C9H10N+ 1 132.0808 -1.48
133.0646 C9H9O+ 1 133.0648 -1.14
135.0677 C8H9NO+ 1 135.0679 -1.45
138.0912 C8H12NO+ 1 138.0913 -1.02
140.1068 C8H14NO+ 1 140.107 -1.15
150.0912 C9H12NO+ 1 150.0913 -0.8
151.0753 C9H11O2+ 1 151.0754 -0.3
154.0861 C8H12NO2+ 1 154.0863 -1.07
156.1018 C8H14NO2+ 1 156.1019 -0.8
164.1071 C10H14NO+ 1 164.107 0.73
168.1017 C9H14NO2+ 1 168.1019 -1.1
182.1174 C10H16NO2+ 1 182.1176 -0.96
200.1279 C10H18NO3+ 1 200.1281 -1
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
53.0385 181425 1
56.0494 271260.9 2
57.0572 581434.6 5
58.0286 144748.6 1
58.0651 245683.3 2
59.0127 193728.2 1
59.049 204982.7 1
65.0385 1629846.6 14
67.0415 571716.8 5
67.0541 963337.6 8
68.0494 1536356.8 13
69.0334 452810.1 3
70.065 1358899.4 11
76.0392 515630.8 4
79.0541 2047732.8 17
80.0492 400259.4 3
81.0698 1142139.9 10
82.065 91725264 804
83.0728 7240843 63
84.0442 351276.4 3
84.0807 3170179.2 27
86.0599 169951.5 1
91.0541 7352617.5 64
93.0334 6485334.5 56
93.0698 4191041.5 36
94.065 2640493 23
95.0728 298509.8 2
96.0806 6514640.5 57
97.0647 1605740.4 14
100.0756 6848625 60
105.0697 517658.3 4
107.049 453206.8 3
107.0729 423933.6 3
108.0806 9210807 80
109.0646 643792.8 5
114.0913 520147.8 4
117.0573 201672.8 1
118.0411 1379098.8 12
119.049 10202540 89
121.0647 324102.4 2
122.0599 543937.8 4
122.0963 6943665.5 60
123.0803 249123.7 2
124.0755 912040.1 7
124.112 3278045.8 28
125.0596 1579969 13
126.0911 370514.8 3
128.0703 156917.5 1
132.0806 1026119.8 8
133.0646 298056.6 2
135.0677 577957.7 5
138.0912 856739.4 7
140.1068 753191.1 6
150.0912 13072218 114
151.0753 1283113.8 11
154.0861 4835078.5 42
156.1018 2122631.8 18
164.1071 314011.8 2
168.1017 3494865.2 30
182.1174 113916544 999
200.1279 25711786 225
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