MassBank Record: MSBNK-Eawag-EA275814
ACCESSION: MSBNK-Eawag-EA275814
RECORD_TITLE: Ephedrine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2758
CH$NAME: Ephedrine
CH$NAME: (1R,2S)-2-(methylamino)-1-phenyl-1-propanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H15NO
CH$EXACT_MASS: 165.1154
CH$SMILES: c1([C@H]([C@@H](NC)C)O)ccccc1
CH$IUPAC: InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1
CH$LINK: CAS
299-42-3
CH$LINK: CHEBI
15407
CH$LINK: KEGG
C01575
CH$LINK: PUBCHEM
CID:9294
CH$LINK: INCHIKEY
KWGRBVOPPLSCSI-WPRPVWTQSA-N
CH$LINK: CHEMSPIDER
8935
CH$LINK: COMPTOX
DTXSID0022985
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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 2.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 166.123
MS$FOCUSED_ION: PRECURSOR_M/Z 166.1226
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$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0002-0900000000-bcbf5073df33d11415cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0704 C9H9+ 1 117.0699 4.04
135.0805 C9H11O+ 1 135.0804 0.51
148.1121 C10H14N+ 1 148.1121 0.3
166.1224 C10H16NO+ 1 166.1226 -1.39
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
117.0704 11014 1
135.0805 13002.2 1
148.1121 10970646.2 999
166.1224 14901.4 1
//