ACCESSION: MSBNK-Athens_Univ-AU161804
RECORD_TITLE: Ecgonine-methyl-ester (EME); LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1618
CH$NAME: Ecgonine-methyl-ester (EME)
CH$NAME: AC1L9FBF
CH$NAME: methyl (3S,4R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H17NO3
CH$EXACT_MASS: 199.1208434
CH$SMILES: COC(=O)[C@@H]1C2CCC(C[C@@H]1O)N2C
CH$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/t6?,7?,8-,9+/m0/s1
CH$LINK: CAS
7143-09-1
CH$LINK: KEGG
C12448
CH$LINK: PUBCHEM
CID:443844
CH$LINK: INCHIKEY
QIQNNBXHAYSQRY-ABIFROTESA-N
CH$LINK: CHEMSPIDER
391939
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.4 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 200.1275
MS$FOCUSED_ION: PRECURSOR_M/Z 200.1281
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-001i-0900000000-daa82fab29c3bc26425a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0571 C8H7N+ 2 117.0573 -2.13
118.0407 C8H6O+ 1 118.0413 -5.08
119.0484 C8H7O+ 1 119.0491 -6.32
120.0516 C3H8N2O3+ 1 120.0529 -11.48
120.0806 C8H10N+ 2 120.0808 -1.7
122.0584 C7H8NO+ 1 122.06 -13.19
122.0956 C8H12N+ 2 122.0964 -6.88
124.1117 C8H14N+ 2 124.1121 -2.82
125.0591 C7H9O2+ 1 125.0597 -5.06
132.0787 C6H12O3+ 2 132.0781 4.65
134.0606 C8H8NO+ 1 134.06 3.81
135.0665 C8H9NO+ 1 135.0679 -10.47
138.0537 C7H8NO2+ 1 138.055 -9.31
140.1058 C8H14NO+ 1 140.107 -8.28
150.0903 C9H12NO+ 1 150.0913 -7.02
152.0702 C8H10NO2+ 1 152.0706 -2.65
154.0849 C8H12NO2+ 1 154.0863 -8.99
168.1019 C9H14NO2+ 1 168.1019 0.18
182.1166 C10H16NO2+ 1 182.1176 -5.12
183.1201 C5H17N3O4+ 1 183.1214 -6.77
200.1267 C10H18NO3+ 1 200.1281 -6.88
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
117.0571 500 46
118.0407 744 69
119.0484 2360 221
120.0516 304 28
120.0806 472 44
122.0584 1032 96
122.0956 3408 319
124.1117 396 37
125.0591 836 78
132.0787 540 50
134.0606 552 51
135.0665 1212 113
138.0537 548 51
140.1058 520 48
150.0903 2476 231
152.0702 528 49
154.0849 3500 327
168.1019 328 30
182.1166 10668 999
183.1201 1352 126
200.1267 836 78
//
