ACCESSION: MSBNK-Eawag-EQ361903
RECORD_TITLE: Ecgonine-methyl-ester (EME); LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0f89-2950000000-a9125458a88ce93bd2ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0126 C2H3O2+ 1 59.0128 -2.47
65.0385 C5H5+ 1 65.0386 -1.64
67.0541 C5H7+ 1 67.0542 -1.59
68.0494 C4H6N+ 1 68.0495 -1.85
70.065 C4H8N+ 1 70.0651 -1.65
76.0392 C2H6NO2+ 1 76.0393 -1.64
79.0541 C6H7+ 1 79.0542 -1.6
82.065 C5H8N+ 1 82.0651 -1.41
83.0727 C5H9N+ 1 83.073 -2.66
84.0807 C5H10N+ 1 84.0808 -1.5
91.0541 C7H7+ 1 91.0542 -1.17
93.0334 C6H5O+ 1 93.0335 -0.66
93.0698 C7H9+ 1 93.0699 -0.5
94.065 C6H8N+ 1 94.0651 -1.76
96.0807 C6H10N+ 1 96.0808 -1.31
97.0646 C6H9O+ 1 97.0648 -1.66
100.0755 C5H10NO+ 1 100.0757 -1.5
105.0698 C8H9+ 1 105.0699 -0.44
107.049 C7H7O+ 1 107.0491 -1.41
108.0806 C7H10N+ 1 108.0808 -1.63
114.0914 C6H12NO+ 1 114.0913 0.08
118.041 C8H6O+ 1 118.0413 -2.26
119.0491 C8H7O+ 1 119.0491 -0.68
122.0963 C8H12N+ 1 122.0964 -1.28
124.0756 C7H10NO+ 1 124.0757 -0.41
124.112 C8H14N+ 1 124.1121 -0.93
125.0594 C7H9O2+ 1 125.0597 -2.21
132.0806 C9H10N+ 1 132.0808 -1.25
133.0646 C9H9O+ 1 133.0648 -1.59
138.0911 C8H12NO+ 1 138.0913 -1.89
140.1068 C8H14NO+ 1 140.107 -1.57
150.0912 C9H12NO+ 1 150.0913 -0.8
151.0753 C9H11O2+ 1 151.0754 -0.7
154.0862 C8H12NO2+ 1 154.0863 -0.55
156.1018 C8H14NO2+ 1 156.1019 -0.8
168.1017 C9H14NO2+ 1 168.1019 -1.1
182.1174 C10H16NO2+ 1 182.1176 -0.96
200.1279 C10H18NO3+ 1 200.1281 -1.3
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
59.0126 186857 1
65.0385 178667.2 1
67.0541 239576.8 1
68.0494 228342.7 1
70.065 306101.9 1
76.0392 428761.4 2
79.0541 233641 1
82.065 37964068 217
83.0727 1257830.8 7
84.0807 1370699.2 7
91.0541 1685664.6 9
93.0334 1168300.9 6
93.0698 1731455.6 9
94.065 712774.8 4
96.0807 2329851.5 13
97.0646 180489.5 1
100.0755 2611685.2 14
105.0698 213605.8 1
107.049 282245.8 1
108.0806 4302876.5 24
114.0914 207711.5 1
118.041 337950.2 1
119.0491 3671181.5 21
122.0963 2045920 11
124.0756 573069.9 3
124.112 2585702 14
125.0594 523017.8 2
132.0806 400872.7 2
133.0646 227206.7 1
138.0911 541440.9 3
140.1068 605836.4 3
150.0912 8614621 49
151.0753 1156665.6 6
154.0862 2148078 12
156.1018 2927253 16
168.1017 6157563 35
182.1174 174452304 999
200.1279 129835080 743
//
