ACCESSION: MSBNK-Eawag-EQ335107
RECORD_TITLE: Memantine; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3351
CH$NAME: Memantine
CH$NAME: 3,5-dimethyladamantan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H21N
CH$EXACT_MASS: 179.16740
CH$SMILES: CC12CC3CC(C1)(CC(C3)(C2)N)C
CH$IUPAC: InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3
CH$LINK: CAS
19982-08-2
CH$LINK: CHEBI
64312
CH$LINK: KEGG
C13736
CH$LINK: PUBCHEM
CID:4054
CH$LINK: INCHIKEY
BUGYDGFZZOZRHP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3914
CH$LINK: COMPTOX
DTXSID5045174
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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 6.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 180.1746
MS$FOCUSED_ION: PRECURSOR_M/Z 180.1747
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$SPLASH: splash10-052f-9500000000-95eb2b63a2392449ec4a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.63
51.0229 C4H3+ 1 51.0229 -1.3
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.82
53.9975 C2NO+ 1 53.9974 1.3
55.0543 C4H7+ 1 55.0542 0.79
57.0699 C4H9+ 1 57.0699 -0.12
63.0229 C5H3+ 1 63.0229 -0.42
65.0386 C5H5+ 1 65.0386 0.51
66.0464 C5H6+ 1 66.0464 0.43
67.0542 C5H7+ 1 67.0542 0.35
69.0699 C5H9+ 1 69.0699 0.05
77.0386 C6H5+ 1 77.0386 -0.35
79.0542 C6H7+ 1 79.0542 0.3
81.0699 C6H9+ 1 81.0699 0.41
83.0855 C6H11+ 1 83.0855 -0.56
89.0384 C7H5+ 1 89.0386 -2.21
91.0543 C7H7+ 1 91.0542 0.59
92.0621 C7H8+ 1 92.0621 0.2
93.07 C7H9+ 1 93.0699 0.79
95.0492 C6H7O+ 1 95.0491 0.62
95.0856 C7H11+ 1 95.0855 0.35
103.0543 C8H7+ 1 103.0542 0.42
105.0448 C6H5N2+ 1 105.0447 0.72
105.07 C8H9+ 1 105.0699 0.79
106.0414 C7H6O+ 1 106.0413 1.07
106.0777 C8H10+ 1 106.0777 0.17
107.0856 C8H11+ 1 107.0855 0.4
108.0932 C8H12+ 1 108.0934 -1.59
109.0649 C7H9O+ 1 109.0648 0.72
117.07 C9H9+ 1 117.0699 1.48
119.0605 C7H7N2+ 1 119.0604 0.8
119.0856 C9H11+ 1 119.0855 0.61
121.1012 C9H13+ 1 121.1012 0.6
123.0804 C8H11O+ 1 123.0804 -0.01
133.0762 C8H9N2+ 1 133.076 1.39
135.1168 C10H15+ 1 135.1168 -0.5
163.1482 C12H19+ 1 163.1481 0.75
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
50.0151 1128114.6 2
51.0229 1856952.4 3
53.0022 3040223.2 6
53.0386 10000790 19
53.9975 549299.4 1
55.0543 33784572 67
57.0699 517369.8 1
63.0229 1626796.4 3
65.0386 85777272 171
66.0464 581928.9 1
67.0542 33074622 66
69.0699 20287492 40
77.0386 18942358 37
79.0542 111973128 223
81.0699 35679864 71
83.0855 3248625 6
89.0384 1003695.5 2
91.0543 500508224 999
92.0621 14281446 28
93.07 70616528 140
95.0492 31758728 63
95.0856 30093448 60
103.0543 7352746 14
105.0448 17244500 34
105.07 141248960 281
106.0414 2653701.2 5
106.0777 1388059.4 2
107.0856 295672768 590
108.0932 622504.8 1
109.0649 56820544 113
117.07 582741.2 1
119.0605 48056364 95
119.0856 7037210 14
121.1012 14548019 29
123.0804 1580043 3
133.0762 597517.8 1
135.1168 3330164.2 6
163.1482 3672363.2 7
//
