ACCESSION: MSBNK-Eawag-EA275807
RECORD_TITLE: Ephedrine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0159-2900000000-e12bf9df640426404f1c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.1
  70.0652 C4H8N+ 1 70.0651 0.78
  77.0384 C6H5+ 1 77.0386 -1.64
  79.0541 C6H7+ 1 79.0542 -1.6
  91.0543 C7H7+ 1 91.0542 0.37
  92.0623 C7H8+ 1 92.0621 3.13
  93.0699 C7H9+ 1 93.0699 -0.18
  104.0621 C8H8+ 1 104.0621 0.37
  105.0699 C8H9+ 1 105.0699 0.03
  115.0543 C9H7+ 1 115.0542 0.38
  116.062 C9H8+ 1 116.0621 -0.01
  117.0699 C9H9+ 1 117.0699 0.2
  118.0651 C8H8N+ 1 118.0651 -0.22
  120.0813 C8H10N+ 1 120.0808 4.37
  130.0652 C9H8N+ 1 130.0651 0.73
  132.0808 C9H10N+ 1 132.0808 0.26
  133.0886 C9H11N+ 1 133.0886 0.29
  148.1121 C10H14N+ 1 148.1121 0.16
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.0495 225892.7 129
  70.0652 135513.9 77
  77.0384 13546.6 7
  79.0541 18123 10
  91.0543 902126 515
  92.0623 22115.7 12
  93.0699 36702.8 20
  104.0621 120155.1 68
  105.0699 67834.9 38
  115.0543 1268263.8 724
  116.062 164516.5 93
  117.0699 1152415.9 658
  118.0651 91349 52
  120.0813 18252.8 10
  130.0652 16791.1 9
  132.0808 571463.5 326
  133.0886 1749247.9 999
  148.1121 594089 339
//