ACCESSION: MSBNK-Eawag-EQ368405
RECORD_TITLE: Norephedrine; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-014i-2900000000-a8a4f264d161c7cdae49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.61
  57.0335 C3H5O+ 1 57.0335 0.33
  63.0229 C5H3+ 1 63.0229 -0.9
  65.0386 C5H5+ 1 65.0386 0.21
  77.0385 C6H5+ 1 77.0386 -0.99
  79.0542 C6H7+ 1 79.0542 0.17
  91.0543 C7H7+ 1 91.0542 0.59
  93.0574 C6H7N+ 1 93.0573 0.96
  93.07 C7H9+ 1 93.0699 0.89
  94.0652 C6H8N+ 1 94.0651 0.9
  95.0493 C6H7O+ 1 95.0491 1.35
  104.0494 C7H6N+ 1 104.0495 -0.34
  105.0447 C6H5N2+ 1 105.0447 0.24
  105.0699 C8H9+ 1 105.0699 -0.16
  106.0652 C7H8N+ 1 106.0651 0.61
  115.0543 C9H7+ 1 115.0542 0.72
  116.0621 C9H8+ 1 116.0621 0.5
  117.0699 C9H9+ 1 117.0699 0.11
  118.0651 C8H8N+ 1 118.0651 -0.22
  119.073 C8H9N+ 1 119.073 0.5
  133.065 C9H9O+ 1 133.0648 1.27
  134.0965 C9H12N+ 1 134.0964 0.33
  143.0605 C9H7N2+ 1 143.0604 0.74
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  56.0495 11862681 134
  57.0335 1199296.8 13
  63.0229 223598.9 2
  65.0386 293112.8 3
  77.0385 359136.4 4
  79.0542 666820.1 7
  91.0543 31590238 359
  93.0574 233305.2 2
  93.07 1496199.4 17
  94.0652 215361.7 2
  95.0493 222566.8 2
  104.0494 516959.9 5
  105.0447 99983.2 1
  105.0699 439836.9 5
  106.0652 1014646.1 11
  115.0543 78662416 894
  116.0621 2109204 23
  117.0699 87869152 999
  118.0651 2024365.4 23
  119.073 8652339 98
  133.065 92786.6 1
  134.0965 21721764 246
  143.0605 203202.1 2
//