ACCESSION: MSBNK-Eawag-EQ300605
RECORD_TITLE: Pyrilamine; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-00di-1900000000-005c71fce551a8ce71a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 1.28
  72.0808 C4H10N+ 1 72.0808 0.89
  77.0386 C6H5+ 1 77.0386 0.56
  78.0464 C6H6+ 1 78.0464 0.62
  91.0543 C7H7+ 1 91.0542 1.24
  93.07 C7H9+ 1 93.0699 1.22
  95.0493 C6H7O+ 1 95.0491 1.25
  103.0543 C8H7+ 1 103.0542 0.81
  105.0448 C6H5N2+ 1 105.0447 0.81
  106.0415 C7H6O+ 1 106.0413 1.64
  119.0606 C7H7N2+ 1 119.0604 2.23
  121.065 C8H9O+ 1 121.0648 1.48
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.0387 1694405.8 2
  72.0808 3282266.3 5
  77.0386 3436843.8 5
  78.0464 10452507.7 18
  91.0543 25804092.4 45
  93.07 2654322.4 4
  95.0493 20798846.2 36
  103.0543 786489.6 1
  105.0448 4337907.6 7
  106.0415 4576396.8 7
  119.0606 1990145.7 3
  121.065 572511613.1 999
//