ACCESSION: MSBNK-UvA_IBED-UI000101
RECORD_TITLE: 1-amino-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol; LC-ESI-QTOF; MS2; CE: 24.7 eV; R=30000-60000; [M+H]+
DATE: 2024.08.27
AUTHORS: Rick Helmus, Ingrida Bagdonaite
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2024 by Institute for Biodiversity and Ecosystem Dynamics, University of Amsterdam
PUBLICATION: Helmus, R .; Bagdonaite, I.; et al., Comprehensive mass spectrometry workflows to systematically elucidate transformation processes of organic micropollutants: a case-study on photodegradation of four pharmaceuticals (submitted).
COMMENT: CONFIDENCE standard compound
COMMENT: TC 1

CH$NAME: 1-amino-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₉NO₃
CH$EXACT_MASS: 225.1364935
CH$SMILES: NCC(COC1=CC=C(C=C1)CCOC)O
CH$IUPAC: InChI=1S/C12H19NO3/c1-15-7-6-10-2-4-12(5-3-10)16-9-11(14)8-13/h2-5,11,14H,6-9,13H2,1H3
CH$LINK: CAS 74027-60-4
CH$LINK: PUBCHEM CID:10105079
CH$LINK: INCHIKEY XJWXVDJGNOHFLR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8280606

AC$INSTRUMENT: maXis 4G (Bruker)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 24.7 eV
AC$MASS_SPECTROMETRY: RESOLUTION 30000-60000
AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Eclipse Plus C18, 2.1 x 150mm, 3.5um
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5% B at 0 min, 100% B at 13 min, 100% B at 14 min, 5 min equilibration at 5% B
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.102 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 226.1438
MS$FOCUSED_ION: PRECURSOR_M/Z 226.1438
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE internal via Bruker DataAnalysis
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1

PK$SPLASH: splash10-05ai-0900000000-3b721e7edbbd0bc41105
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0535 C7H7+ 1 91.0542 -7.81
  93.0694 C7H9+ 1 93.0699 -5.62
  103.054 C8H7+ 1 103.0542 -2.57
  105.0695 C8H9+ 1 105.0699 -3.12
  121.0646 C8H9O+ 1 121.0648 -1.51
  131.0851 C10H11+ 1 131.0855 -3.37
  133.0645 C9H9O+ 1 133.0648 -2
  144.0564 C10H8O+ 1 144.057 -4.11
  147.08 C10H11O+ 1 147.0804 -2.93
  148.0754 C9H10NO+ 1 148.0757 -2.14
  159.0802 C11H11O+ 1 159.0804 -1.33
  165.0906 C10H13O2+ 1 165.091 -2.33
  176.1066 C11H14NO+ 1 176.107 -2.12
  177.0904 C11H13O2+ 1 177.091 -3.31
  179.1067 C11H15O2+ 1 179.1067 0.03
  191.1062 C12H15O2+ 1 191.1067 -2.41
  226.1434 C12H20NO3+ 1 226.1438 -1.82
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  91.0535 6004 87
  93.0694 3823 55
  103.054 6300 91
  105.0695 11341 165
  121.0646 68623 999
  131.0851 10182 148
  133.0645 59071 859
  144.0564 3465 50
  147.08 7498 109
  148.0754 14519 211
  159.0802 30167 439
  165.0906 9950 144
  176.1066 5654 82
  177.0904 5059 73
  179.1067 3503 50
  191.1062 9881 143
  226.1434 2798 40
//