ACCESSION: MSBNK-Athens_Univ-AU161803
RECORD_TITLE: Ecgonine-methyl-ester (EME); LC-ESI-QTOF; MS2; CE: 30 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 30 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 200.1274
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-0900000000-507c3f3bafb08a0393f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0568 C8H7N+ 2 117.0573 -3.98
118.0404 C8H6O+ 1 118.0413 -7.79
119.0481 C8H7O+ 1 119.0491 -8.65
120.0522 C3H8N2O3+ 1 120.0529 -6.54
122.0591 C7H8NO+ 1 122.06 -7.49
122.0954 C8H12N+ 2 122.0964 -8.11
123.1012 C5H15O3+ 1 123.1016 -3.09
124.0753 C7H10NO+ 1 124.0757 -3.45
124.1115 C8H14N+ 2 124.1121 -4.99
125.0587 C7H9O2+ 1 125.0597 -8.33
132.0794 C6H12O3+ 2 132.0781 9.98
135.0671 C8H9NO+ 1 135.0679 -5.88
138.0906 C8H12NO+ 1 138.0913 -5.57
140.106 C8H14NO+ 1 140.107 -7.04
150.09 C9H12NO+ 1 150.0913 -8.88
151.0746 C9H11O2+ 1 151.0754 -4.76
151.0925 C4H13N3O3+ 1 151.0951 -17.29
154.085 C8H12NO2+ 1 154.0863 -8.03
155.0889 C3H13N3O4+ 1 155.0901 -7.19
156.1003 C8H14NO2+ 1 156.1019 -10.24
168.1006 C9H14NO2+ 1 168.1019 -7.63
182.1168 C10H16NO2+ 1 182.1176 -4.17
183.1199 C5H17N3O4+ 1 183.1214 -8.23
184.1216 C9H16N2O2+ 1 184.1206 5.31
200.1273 C10H18NO3+ 1 200.1281 -4.06
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
117.0568 640 5
118.0404 1316 11
119.0481 6484 59
120.0522 792 7
122.0591 1244 11
122.0954 6392 58
123.1012 700 6
124.0753 804 7
124.1115 2600 23
125.0587 1076 9
132.0794 1628 14
135.0671 1836 16
138.0906 704 6
140.106 1432 13
150.09 12780 116
151.0746 1100 10
151.0925 1476 13
154.085 11336 103
155.0889 1380 12
156.1003 2332 21
168.1006 3444 31
182.1168 109720 999
183.1199 11340 103
184.1216 960 8
200.1273 15072 137
//
