ACCESSION: MSBNK-Eawag-EA275806
RECORD_TITLE: Ephedrine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-00l2-1900000000-3a68bc210684b52a9fd8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.61
  70.0652 C4H8N+ 1 70.0651 1.06
  77.0383 C6H5+ 1 77.0386 -3.46
  79.0544 C6H7+ 1 79.0542 2.19
  91.0543 C7H7+ 1 91.0542 1.14
  92.0619 C7H8+ 1 92.0621 -2.19
  93.0699 C7H9+ 1 93.0699 -0.29
  104.0621 C8H8+ 1 104.0621 0.46
  105.0703 C8H9+ 1 105.0699 3.84
  115.0543 C9H7+ 1 115.0542 0.99
  116.0621 C9H8+ 1 116.0621 0.5
  117.07 C9H9+ 1 117.0699 1.31
  118.0652 C8H8N+ 1 118.0651 0.54
  120.081 C8H10N+ 1 120.0808 1.95
  132.0808 C9H10N+ 1 132.0808 0.56
  133.0888 C9H11N+ 1 133.0886 1.42
  135.0809 C9H11O+ 1 135.0804 3.17
  148.1123 C10H14N+ 1 148.1121 1.31
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.0495 239570.6 96
  70.0652 190872 76
  77.0383 7606.8 3
  79.0544 16593.8 6
  91.0543 418040.5 168
  92.0619 9088.2 3
  93.0699 46225.4 18
  104.0621 23033.3 9
  105.0703 27344.4 11
  115.0543 759840.9 306
  116.0621 73818.3 29
  117.07 1679156.3 677
  118.0652 46065 18
  120.081 13888.7 5
  132.0808 263654.9 106
  133.0888 2052949.8 828
  135.0809 21964.8 8
  148.1123 2476556.8 999
//