ACCESSION: MSBNK-Eawag-EA275812
RECORD_TITLE: Ephedrine; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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 15000
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$SPLASH: splash10-015a-1900000000-f6b6229ef8c2d7fd24ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.28
  70.0651 C4H8N+ 1 70.0651 0.2
  79.0544 C6H7+ 1 79.0542 2.19
  91.0542 C7H7+ 1 91.0542 -0.07
  93.0699 C7H9+ 1 93.0699 -0.07
  104.0619 C8H8+ 1 104.0621 -1.94
  105.0699 C8H9+ 1 105.0699 0.41
  115.0542 C9H7+ 1 115.0542 0.2
  116.0621 C9H8+ 1 116.0621 0.76
  117.0699 C9H9+ 1 117.0699 0.28
  118.0652 C8H8N+ 1 118.0651 0.29
  130.0646 C9H8N+ 1 130.0651 -4.04
  132.0808 C9H10N+ 1 132.0808 0.26
  133.0886 C9H11N+ 1 133.0886 0.29
  135.0803 C9H11O+ 1 135.0804 -0.97
  146.0961 C10H12N+ 1 146.0964 -2.44
  148.1122 C10H14N+ 1 148.1121 0.5
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  56.0495 204738.6 91
  70.0651 175390.5 78
  79.0544 12225 5
  91.0542 358927 159
  93.0699 55411.7 24
  104.0619 19892.8 8
  105.0699 24573.7 10
  115.0542 729757.3 324
  116.0621 82031.3 36
  117.0699 1580027.9 703
  118.0652 40735.6 18
  130.0646 11585.7 5
  132.0808 239641.7 106
  133.0886 1848749.9 823
  135.0803 15913.5 7
  146.0961 9773.6 4
  148.1122 2243336.1 999
//