ACCESSION: MSBNK-Athens_Univ-AU110301
RECORD_TITLE: Ractopamine; LC-ESI-QTOF; MS2; CE: Ramp 21.6-32.5 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1103
CH$NAME: Ractopamine
CH$NAME: 4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H23NO3
CH$EXACT_MASS: 301.1678
CH$SMILES: CC(CCc1ccc(cc1)O)NCC(c2ccc(cc2)O)O
CH$IUPAC: InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3
CH$LINK: CAS
97825-25-7
CH$LINK: PUBCHEM
CID:56052
CH$LINK: INCHIKEY
YJQZYXCXBBCEAQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
50604
CH$LINK: COMPTOX
DTXSID7048378
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.6-32.5 eV
AC$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 4.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 302.1768
MS$FOCUSED_ION: PRECURSOR_M/Z 302.1751
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 1.8.1
PK$SPLASH: splash10-08ni-0910000000-c514f20dba03cf651500
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0553 C3H8O+ 1 60.057 -27.08
91.0544 C7H7+ 1 91.0542 1.9
92.0578 C2H8N2O2+ 1 92.058 -2.92
93.0703 C7H9+ 1 93.0699 4.33
107.051 C7H7O+ 1 107.0491 17.36
108.0543 C7H8O+ 1 108.057 -25.05
118.0652 C8H8N+ 2 118.0651 0.8
119.0494 C8H7O+ 1 119.0491 1.92
120.0525 C8H8O+ 1 120.057 -37.28
121.0653 C8H9O+ 1 121.0648 3.95
122.0683 C8H10O+ 1 122.0726 -35.6
123.0728 C7H9NO+ 1 123.0679 39.85
136.0759 C8H10NO+ 1 136.0757 1.83
137.0793 C8H11NO+ 1 137.0835 -30.82
138.0813 C7H10N2O+ 2 138.0788 18
147.08 C10H11O+ 1 147.0804 -2.66
149.0963 C10H13O+ 1 149.0961 1.13
164.1076 C10H14NO+ 1 164.107 3.41
165.1105 C10H15NO+ 1 165.1148 -25.95
166.113 C9H14N2O+ 3 166.1101 17.73
284.1664 C18H22NO2+ 1 284.1645 6.63
285.1696 C18H23NO2+ 1 285.1723 -9.68
286.1719 C18H24NO2+ 1 286.1802 -28.95
302.1775 C18H24NO3+ 1 302.1751 8.21
303.1796 C17H23N2O3+ 1 303.1703 30.61
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
60.0553 1036 7
91.0544 23040 156
92.0578 1612 10
93.0703 2056 13
107.051 113092 769
108.0543 10096 68
118.0652 1496 10
119.0494 19096 129
120.0525 2044 13
121.0653 102620 697
122.0683 12852 87
123.0728 964 6
136.0759 99760 678
137.0793 11764 79
138.0813 856 5
147.08 856 5
149.0963 2532 17
164.1076 146916 999
165.1105 21776 148
166.113 1096 7
284.1664 79536 540
285.1696 17496 118
286.1719 1788 12
302.1775 2664 18
303.1796 740 5
//
