ACCESSION: EA275807
RECORD_TITLE: Ephedrine; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 8935
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0495 1 C3H6N+ 56.0495 -0.1
  70.0652 1 C4H8N+ 70.0651 0.78
  77.0384 1 C6H5+ 77.0386 -1.64
  79.0541 1 C6H7+ 79.0542 -1.6
  91.0543 1 C7H7+ 91.0542 0.37
  92.0623 1 C7H8+ 92.0621 3.13
  93.0699 1 C7H9+ 93.0699 -0.18
  104.0621 1 C8H8+ 104.0621 0.37
  105.0699 1 C8H9+ 105.0699 0.03
  115.0543 1 C9H7+ 115.0542 0.38
  116.062 1 C9H8+ 116.0621 -0.01
  117.0699 1 C9H9+ 117.0699 0.2
  118.0651 1 C8H8N+ 118.0651 -0.22
  120.0813 1 C8H10N+ 120.0808 4.37
  130.0652 1 C9H8N+ 130.0651 0.73
  132.0808 1 C9H10N+ 132.0808 0.26
  133.0886 1 C9H11N+ 133.0886 0.29
  148.1121 1 C10H14N+ 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
