ACCESSION: MSBNK-Eawag-EQ368403
RECORD_TITLE: Norephedrine; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3684

CH$NAME: Norephedrine
CH$NAME: Phenylpropanolamine
CH$NAME: 2-amino-1-phenylpropan-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₃NO
CH$EXACT_MASS: 151.09971
CH$SMILES: CC(C(C1=CC=CC=C1)O)N
CH$IUPAC: InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3
CH$LINK: CAS 14838-15-4
CH$LINK: PUBCHEM CID:4786
CH$LINK: INCHIKEY DLNKOYKMWOXYQA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4622

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 2.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 152.1067
MS$FOCUSED_ION: PRECURSOR_M/Z 152.107
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-001i-0900000000-3b98f7f8bae730bf4a74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.44
  57.0335 C3H5O+ 1 57.0335 0.15
  79.0543 C6H7+ 1 79.0542 0.67
  91.0542 C7H7+ 1 91.0542 -0.73
  93.07 C7H9+ 1 93.0699 0.79
  106.0652 C7H8N+ 1 106.0651 0.42
  115.0543 C9H7+ 1 115.0542 0.55
  117.0699 C9H9+ 1 117.0699 0.11
  119.0729 C8H9N+ 1 119.073 -0.09
  134.0964 C9H12N+ 1 134.0964 0.03
  135.0804 C9H11O+ 1 135.0804 -0.38
  152.1072 C9H14NO+ 1 152.107 1.38
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  56.0495 9086228 43
  57.0335 1619552.6 7
  79.0543 288895.9 1
  91.0542 2276976.5 10
  93.07 1597749.8 7
  106.0652 735500.6 3
  115.0543 9478341 45
  117.0699 100362160 479
  119.0729 2040250 9
  134.0964 208950640 999
  135.0804 1473045.2 7
  152.1072 494148.8 2
//