ACCESSION: MSBNK-Eawag-EQ300604
RECORD_TITLE: Pyrilamine; LC-ESI-QFT; MS2; CE: 60; 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 3006

CH$NAME: Pyrilamine
CH$NAME: N`-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N`-(2-pyridinyl)ethane-1,2-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₃N₃O
CH$EXACT_MASS: 285.18411
CH$SMILES: O(c1ccc(cc1)CN(c2ncccc2)CCN(C)C)C
CH$IUPAC: InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
CH$LINK: CAS 102206-59-7
CH$LINK: CHEBI 6762
CH$LINK: KEGG C11798
CH$LINK: PUBCHEM CID:4992
CH$LINK: INCHIKEY YECBIJXISLIIDS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4818
CH$LINK: COMPTOX DTXSID9023542

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 5.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 286.1919
MS$FOCUSED_ION: PRECURSOR_M/Z 286.1914
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$SPLASH: splash10-00di-0900000000-5803a397af45d47e559f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0808 C4H10N+ 1 72.0808 1.03
  77.0385 C6H5+ 1 77.0386 -0.47
  78.0464 C6H6+ 1 78.0464 -0.28
  91.0543 C7H7+ 1 91.0542 1.24
  93.0699 C7H9+ 1 93.0699 0.68
  95.0493 C6H7O+ 1 95.0491 1.56
  105.0448 C6H5N2+ 1 105.0447 0.72
  106.0416 C7H6O+ 1 106.0413 2.3
  119.0607 C7H7N2+ 1 119.0604 2.48
  121.065 C8H9O+ 1 121.0648 1.72
  241.1337 C15H17N2O+ 1 241.1335 0.67
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  72.0808 4304474.5 6
  77.0385 981755.1 1
  78.0464 3742236.7 5
  91.0543 8131108.6 12
  93.0699 844134.8 1
  95.0493 5934905.9 9
  105.0448 1774300.8 2
  106.0416 1503563 2
  119.0607 2349398.9 3
  121.065 641399020.7 999
  241.1337 3219485 5
//