ACCESSION: MSBNK-Eawag-EQ368404
RECORD_TITLE: Norephedrine; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-014i-1900000000-378e69d4ca5114bfd251
PK$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
  77.0385 C6H5+ 1 77.0386 -0.86
  79.0542 C6H7+ 1 79.0542 0.3
  91.0543 C7H7+ 1 91.0542 0.59
  93.07 C7H9+ 1 93.0699 1
  105.0698 C8H9+ 1 105.0699 -0.44
  106.0652 C7H8N+ 1 106.0651 0.61
  107.0857 C8H11+ 1 107.0855 1.34
  115.0543 C9H7+ 1 115.0542 0.9
  116.0622 C9H8+ 1 116.0621 0.85
  117.0699 C9H9+ 1 117.0699 0.11
  118.0649 C8H8N+ 1 118.0651 -1.57
  119.073 C8H9N+ 1 119.073 0.41
  134.0965 C9H12N+ 1 134.0964 0.26
  135.0804 C9H11O+ 1 135.0804 -0.01
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  56.0495 14259730 108
  57.0335 1364860.5 10
  77.0385 172508.7 1
  79.0542 562997.2 4
  91.0543 11298556 85
  93.07 2188432.8 16
  105.0698 245346.2 1
  106.0652 1008880.3 7
  107.0857 153154 1
  115.0543 43675524 332
  116.0622 756293.5 5
  117.0699 131268880 999
  118.0649 334148.4 2
  119.073 5530636.5 42
  134.0965 82956344 631
  135.0804 324528.1 2
//