ACCESSION: MSBNK-Eawag-EQ365702
RECORD_TITLE: Cimaterol; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3657

CH$NAME: Cimaterol
CH$NAME: 2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₇N₃O
CH$EXACT_MASS: 219.13716
CH$SMILES: CC(C)NCC(C1=CC(=C(C=C1)N)C#N)O
CH$IUPAC: InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3
CH$LINK: CAS 5570-78-5
CH$LINK: PUBCHEM CID:2755
CH$LINK: INCHIKEY BUXRLJCGHZZYNE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2653
CH$LINK: COMPTOX DTXSID2045652

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 1.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 220.1439
MS$FOCUSED_ION: PRECURSOR_M/Z 220.1444
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 1.9.6

PK$SPLASH: splash10-0w29-0790000000-614ac31acdc1bbd3ebc9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.61
  116.0493 C8H6N+ 1 116.0495 -1.34
  131.0602 C8H7N2+ 1 131.0604 -1.1
  143.0603 C9H7N2+ 1 143.0604 -0.52
  145.076 C9H9N2+ 1 145.076 -0.51
  159.0791 C9H9N3+ 1 159.0791 0.13
  160.0869 C9H10N3+ 1 160.0869 -0.4
  161.0709 C9H9N2O+ 1 161.0709 -0.43
  202.1338 C12H16N3+ 1 202.1339 -0.51
  220.1441 C12H18N3O+ 1 220.1444 -1.31
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  58.0651 288811.9 1
  116.0493 267899 1
  131.0602 676786.2 2
  143.0603 7373094 29
  145.076 3947177 15
  159.0791 339981.1 1
  160.0869 181225440 722
  161.0709 5202638 20
  202.1338 250693808 999
  220.1441 736807 2
//