ACCESSION: MSBNK-Eawag-EA275805
RECORD_TITLE: Ephedrine; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-0002-0900000000-c04df5fb623578be67ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.28
  70.0652 C4H8N+ 1 70.0651 0.49
  91.0542 C7H7+ 1 91.0542 -0.51
  93.07 C7H9+ 1 93.0699 1.11
  115.0542 C9H7+ 1 115.0542 -0.49
  117.0699 C9H9+ 1 117.0699 0.28
  118.0646 C8H8N+ 1 118.0651 -4.79
  132.081 C9H10N+ 1 132.0808 2
  133.0886 C9H11N+ 1 133.0886 0.22
  135.0803 C9H11O+ 1 135.0804 -0.75
  148.1121 C10H14N+ 1 148.1121 0.1
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  56.0495 151875.5 24
  70.0652 152414.3 24
  91.0542 150058.2 24
  93.07 24469.1 3
  115.0542 230024.1 37
  117.0699 1553194.3 251
  118.0646 12852.4 2
  132.081 35398.7 5
  133.0886 1423977.5 230
  135.0803 94636.8 15
  148.1121 6177030.1 999
//