ACCESSION: MSBNK-Athens_Univ-AU154706
RECORD_TITLE: Norephedrine; LC-ESI-QTOF; MS2; CE: RAMP 16.3-24.4 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1547

CH$NAME: Norephedrine
CH$NAME: (1S,2R)-2-amino-1-phenylpropan-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₃NO
CH$EXACT_MASS: 151.0997140
CH$SMILES: C[C@H]([C@H](c1ccccc1)O)N
CH$IUPAC: InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m1/s1
CH$LINK: CAS 14838-15-4
CH$LINK: CHEBI 36
CH$LINK: KEGG C02343
CH$LINK: PUBCHEM CID:26934
CH$LINK: INCHIKEY DLNKOYKMWOXYQA-VXNVDRBHSA-N
CH$LINK: CHEMSPIDER 25082
CH$LINK: COMPTOX DTXSID4023466

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 16.3-24.4 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.702 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 134.096
MS$FOCUSED_ION: PRECURSOR_M/Z 152.107
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-00lr-1900000000-033f74cd4a3197c7510b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0489 C3H6N+ 1 56.0495 -11.14
  57.0322 C3H5O+ 1 57.0335 -22.43
  59.048 C3H7O+ 1 59.0491 -19.03
  91.054 C7H7+ 1 91.0542 -2.17
  92.0565 C6[13]CH7+ 1 92.0581 -17.57
  93.0697 C7H9+ 1 93.0699 -1.78
  115.0528 C9H7+ 1 115.0542 -12.67
  116.0579 C8[13]CH7+ 1 116.0581 -1.95
  117.0689 C9H9+ 1 117.0699 -8.65
  119.0713 C8H9N+ 1 119.073 -13.93
  134.0954 C9H12N+ 1 134.0964 -7.82
  135.0786 C9H11O+ 1 135.0804 -13.54
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  56.0489 14752 134
  57.0322 3828 34
  59.048 2532 23
  91.054 8608 78
  92.0565 836 7
  93.0697 2188 19
  115.0528 43680 399
  116.0579 4164 38
  117.0689 52156 476
  119.0713 8256 75
  134.0954 109336 999
  135.0786 1280 11
//