ACCESSION: MSBNK-NaToxAq-NA003181
RECORD_TITLE: Hordenine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2289

CH$NAME: Hordenine
CH$NAME: 4-[2-(dimethylamino)ethyl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₅NO
CH$EXACT_MASS: 165.1154
CH$SMILES: CN(C)CCc1ccc(cc1)O
CH$IUPAC: InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3
CH$LINK: CAS 539-15-1
CH$LINK: CHEBI 5764
CH$LINK: KEGG C06199
CH$LINK: PUBCHEM CID:68313
CH$LINK: INCHIKEY KUBCEEMXQZUPDQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 61609
CH$LINK: COMPTOX DTXSID2046096

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.631 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 166.1225
MS$FOCUSED_ION: PRECURSOR_M/Z 166.1226
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 2.14.1

PK$SPLASH: splash10-00di-1900000000-bc96980374dc7e21c69d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 -0.03
  91.0543 C7H7+ 1 91.0542 0.54
  93.0699 C7H9+ 1 93.0699 0.41
  95.0492 C6H7O+ 1 95.0491 0.78
  103.0543 C8H7+ 1 103.0542 0.35
  121.0648 C8H9O+ 1 121.0648 0.32
  166.123 C10H16NO+ 1 166.1226 1.97
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  77.0386 10472.1 23
  91.0543 26410.7 58
  93.0699 69124.5 152
  95.0492 1783.8 3
  103.0543 49811.1 109
  121.0648 453759.3 999
  166.123 1604.7 3
//