ACCESSION: MSBNK-Eawag-EQ358405
RECORD_TITLE: 2-Phenylpiperidine-2-acetamide; 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 3584

CH$NAME: 2-Phenylpiperidine-2-acetamide
CH$NAME: 2-phenyl-2-piperidin-2-ylacetamide
CH$NAME: 2-Phenyl-2-(2-piperidinyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₈N₂O
CH$EXACT_MASS: 218.14191
CH$SMILES: C1CCNC(C1)C(C2=CC=CC=C2)C(=O)N
CH$IUPAC: InChI=1S/C13H18N2O/c14-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-15-11/h1-3,6-7,11-12,15H,4-5,8-9H2,(H2,14,16)
CH$LINK: CAS 19395-39-2
CH$LINK: PUBCHEM CID:86862
CH$LINK: INCHIKEY LJLMNWPXAYKPGV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 78359
CH$LINK: COMPTOX DTXSID60864887

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 4.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 219.149
MS$FOCUSED_ION: PRECURSOR_M/Z 219.1492
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$SPLASH: splash10-001i-9000000000-a8f5dbbff3c8436936cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0.06
  56.0495 C3H6N+ 1 56.0495 0.08
  67.0542 C5H7+ 1 67.0542 -0.25
  69.0573 C4H7N+ 1 69.0573 0.14
  82.0653 C5H8N+ 1 82.0651 1.64
  84.0807 C5H10N+ 1 84.0808 -0.31
  91.0542 C7H7+ 1 91.0542 -0.4
  174.1275 C12H16N+ 1 174.1277 -1.18
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  55.0542 5239107 6
  56.0495 52491124 63
  67.0542 4740852 5
  69.0573 922169.8 1
  82.0653 1701665 2
  84.0807 820230016 999
  91.0542 5902145.5 7
  174.1275 898037.8 1
//