ACCESSION: MSBNK-Eawag-EQ307201
RECORD_TITLE: Nadolol; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3072

CH$NAME: Nadolol
CH$NAME: NADOLOL
CH$NAME: (2R,3S)-5-[3-(tert-butylamino)-2-hydroxy-propoxy]tetralin-2,3-diol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₇NO₄
CH$EXACT_MASS: 309.19401
CH$SMILES: OC(CNC(C)(C)C)COc1cccc2c1C[C@H](O)[C@H](O)C2
CH$IUPAC: InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1
CH$LINK: CAS 42200-33-9
CH$LINK: KEGG D00432
CH$LINK: PUBCHEM CID:39147
CH$LINK: INCHIKEY VWPOSFSPZNDTMJ-UCWKZMIHSA-N
CH$LINK: CHEMSPIDER 35815
CH$LINK: COMPTOX DTXSID3023342

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 310.2016
MS$FOCUSED_ION: PRECURSOR_M/Z 310.2013
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-03di-0019000000-fdb4087c676d8d8d4a8e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0701 C4H9+ 1 57.0699 4.26
  74.0601 C3H8NO+ 1 74.06 0.81
  201.0911 C13H13O2+ 1 201.091 0.62
  236.1285 C13H18NO3+ 1 236.1281 1.53
  254.1389 C13H20NO4+ 1 254.1387 0.73
  310.2014 C17H28NO4+ 1 310.2013 0.37
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  57.0701 915134.1 1
  74.0601 1143916.3 1
  201.0911 2183618.5 3
  236.1285 4828860.4 7
  254.1389 65879686.3 105
  310.2014 626134841.6 999
//