ACCESSION: MSBNK-Eawag-EQ314906
RECORD_TITLE: Rimantadine; LC-ESI-QFT; MS2; CE: 90; 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 3149
CH$NAME: Rimantadine
CH$NAME: 1-(1-adamantyl)ethanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H21N
CH$EXACT_MASS: 179.16740
CH$SMILES: NC(C)C13CC2CC(CC(C1)C2)C3
CH$IUPAC: InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3
CH$LINK: CAS
13392-28-4
CH$LINK: KEGG
C07236
CH$LINK: PUBCHEM
CID:5071
CH$LINK: INCHIKEY
UBCHPRBFMUDMNC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4893
CH$LINK: COMPTOX
DTXSID2023561
AC$INSTRUMENT: Q Exactive 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 90 (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$CHROMATOGRAPHY: RETENTION_TIME 6.5 min
AC$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$DATA_PROCESSING: DEPROFILE Spline
MS$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$SPLASH: splash10-06sl-9700000000-010211db22cfecb7a5c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0384 C4H5+ 1 53.0386 -3.33
55.0541 C4H7+ 1 55.0542 -2.85
57.0698 C4H9+ 1 57.0699 -0.64
65.0385 C5H5+ 1 65.0386 -0.56
67.0542 C5H7+ 1 67.0542 -0.4
69.0698 C5H9+ 1 69.0699 -0.53
71.0855 C5H11+ 1 71.0855 -0.52
77.0384 C6H5+ 1 77.0386 -1.64
79.0542 C6H7+ 1 79.0542 -0.34
81.0698 C6H9+ 1 81.0699 -0.45
83.0855 C6H11+ 1 83.0855 -0.44
91.0542 C7H7+ 1 91.0542 -0.62
93.0698 C7H9+ 1 93.0699 -0.5
95.0491 C6H7O+ 1 95.0491 -0.33
95.0855 C7H11+ 1 95.0855 -0.49
97.1012 C7H13+ 1 97.1012 -0.28
105.0447 C6H5N2+ 1 105.0447 -0.33
105.0699 C8H9+ 1 105.0699 0.03
107.0855 C8H11+ 1 107.0855 -0.34
109.0648 C7H9O+ 1 109.0648 0.26
109.1011 C8H13+ 1 109.1012 -0.43
119.0604 C7H7N2+ 1 119.0604 0.21
119.0854 C9H11+ 1 119.0855 -0.64
121.1011 C9H13+ 1 121.1012 -0.63
135.1167 C10H15+ 1 135.1168 -0.57
161.1323 C12H17+ 1 161.1325 -0.85
163.1481 C12H19+ 1 163.1481 -0.47
180.1744 C12H22N+ 1 180.1747 -1.53
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
53.0384 327409.5 1
55.0541 248987.3 1
57.0698 2092299.9 9
65.0385 2409171.3 10
67.0542 59407711 257
69.0698 18344618.8 79
71.0855 317333.1 1
77.0384 4982339.6 21
79.0542 114945114 499
81.0698 230097169.3 999
83.0855 12593381.4 54
91.0542 25737400.2 111
93.0698 146722697.9 637
95.0491 11489909.5 49
95.0855 78130915.5 339
97.1012 5164943.8 22
105.0447 4182267.2 18
105.0699 9525372 41
107.0855 161256238 700
109.0648 2919518.2 12
109.1011 5937309.7 25
119.0604 1259051.9 5
119.0854 2071993 8
121.1011 102784118.2 446
135.1167 69450626.3 301
161.1323 640466.3 2
163.1481 229616668 996
180.1744 1485206.5 6
//
