ACCESSION: MSBNK-Antwerp_Univ-METOX_P100306_F638
RECORD_TITLE: NORMETANEPHRINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.15
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1003

CH$NAME: NORMETANEPHRINE
CH$NAME: 4-(2-amino-1-hydroxyethyl)-2-methoxyphenol
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₉H₁₃NO₃
CH$EXACT_MASS: 183.0895
CH$SMILES: COC1=CC(=CC=C1O)C(O)CN
CH$IUPAC: InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3
CH$LINK: CAS 97-31-4
CH$LINK: CHEBI 89951
CH$LINK: PUBCHEM CID:1237
CH$LINK: INCHIKEY YNYAYWLBAHXHLL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1200

AC$INSTRUMENT: Agilent 6530 QTOF
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.323 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 166.0858
MS$FOCUSED_ION: PRECURSOR_M/Z 184.0968
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 105858
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 3.4.0

PK$SPLASH: splash10-0159-0900000000-a38586ffb9c7c08b36e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.9841 C2O3+ 1 71.9842 -0.64
  77.0384 C6H5+ 1 77.0386 -2.85
  85.0664 C5H9O+ 1 85.0648 19.1
  95.0482 C6H7O+ 1 95.0491 -9.81
  105.0523 C4H9O3+ 1 105.0546 -22.46
  106.0638 C4H10O3+ 2 106.0624 12.55
  116.0485 C8H6N+ 2 116.0495 -8.06
  117.0547 C5H9O3+ 2 117.0546 0.88
  121.0631 C8H9O+ 1 121.0648 -13.83
  124.0414 C6H6NO2+ 1 124.0393 17.05
  124.0982 C4H14NO3+ 1 124.0968 11.21
  134.0574 C8H8NO+ 1 134.06 -19.61
  137.0564 C8H9O2+ 1 137.0597 -24.31
  149.0578 C9H9O2+ 1 149.0597 -13.05
  151.0618 C8H9NO2+ 1 151.0628 -6.77
  156.077 C8H12O3+ 1 156.0781 -6.84
  166.0837 C9H12NO2+ 1 166.0863 -15.16
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  71.9841 6.2 1
  77.0384 401.7 116
  85.0664 5.1 1
  95.0482 279.1 80
  105.0523 98.1 28
  106.0638 1662.3 482
  116.0485 99.5 28
  117.0547 167.8 48
  121.0631 1677.5 486
  124.0414 48.1 13
  124.0982 8.2 2
  134.0574 1957.6 568
  137.0564 40.2 11
  149.0578 1675.3 486
  151.0618 414.6 120
  156.077 35.2 10
  166.0837 3442.8 999
//