ACCESSION: MSBNK-Eawag_Additional_Specs-ET280101
RECORD_TITLE: MPL-dm; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+
DATE: 2016.12.08
AUTHORS: Michael Stravs, Francesco Pomati, Juliane Hollender
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Michael Stravs @ Eawag
COMMENT: CONFIDENCE Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: ALGAE_TP_ID 2801

CH$NAME: MPL-dm
CH$NAME: O-Demethylmetoprolol
CH$NAME: 1-[4-(2-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₃NO₃
CH$EXACT_MASS: 253.1678
CH$SMILES: CC(NCC(O)COC1=CC=C(CCO)C=C1)C
CH$IUPAC: InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3
CH$LINK: CAS 6712-97-6
CH$LINK: PUBCHEM CID:162181
CH$LINK: INCHIKEY CUKXSBOAIJILRY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 142425
CH$LINK: COMPTOX DTXSID40978153

AC$INSTRUMENT: Q-Exactive Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13 at 0 min, 87/13 at 4 min, 5/95 at 20 min, 5/95 at 26 min, 87/13 at 26.2 min, 87/13 at 32.3 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.489 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 250.2013
MS$FOCUSED_ION: PRECURSOR_M/Z 254.1751
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 1.99.11

PK$SPLASH: splash10-0udi-0090000000-70a36b9e8e2d0ad55341
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0806 C4H10N+ 1 72.0808 -3.02
  74.0599 C3H8NO+ 1 74.06 -2.42
  87.044 C4H7O2+ 1 87.0441 -0.72
  98.0965 C6H12N+ 1 98.0964 0.54
  116.1069 C6H14NO+ 1 116.107 -0.56
  151.0751 C9H11O2+ 1 151.0754 -1.67
  159.0803 C11H11O+ 1 159.0804 -0.9
  177.091 C11H13O2+ 1 177.091 0.1
  212.1283 C11H18NO3+ 1 212.1281 0.89
  236.1648 C14H22NO2+ 1 236.1645 1.08
  254.1751 C14H24NO3+ 1 254.1751 0.05
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  72.0806 118783.9 7
  74.0599 47277.1 3
  87.044 33173.4 2
  98.0965 100193.8 6
  116.1069 186282.7 12
  151.0751 24236.4 1
  159.0803 32121.2 2
  177.091 284411.9 18
  212.1283 172050.3 11
  236.1648 110963.5 7
  254.1751 15096819 999
//