ACCESSION: MSBNK-Eawag-EQ358409
RECORD_TITLE: 2-Phenylpiperidine-2-acetamide; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-0a4i-9000000000-e137cf2a3268b8699fda
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.36
53.0386 C4H5+ 1 53.0386 1.2
54.0339 C3H4N+ 1 54.0338 0.45
55.0543 C4H7+ 1 55.0542 0.42
56.0495 C3H6N+ 1 56.0495 0.26
57.0699 C4H9+ 1 57.0699 0.41
63.0229 C5H3+ 1 63.0229 -0.1
65.0386 C5H5+ 1 65.0386 0.21
67.0542 C5H7+ 1 67.0542 -0.1
68.0495 C4H6N+ 1 68.0495 -0.23
69.0573 C4H7N+ 1 69.0573 -0.3
80.0494 C5H6N+ 1 80.0495 -1.44
82.0651 C5H8N+ 1 82.0651 -0.31
84.0808 C5H10N+ 1 84.0808 0.05
91.0542 C7H7+ 1 91.0542 0.26
115.0543 C9H7+ 1 115.0542 0.55
128.062 C10H8+ 1 128.0621 -0.25
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
53.0022 752591.7 8
53.0386 1021397.4 11
54.0339 3565608.5 41
55.0543 12325709 144
56.0495 85407184 999
57.0699 560198.6 6
63.0229 210890.9 2
65.0386 6276382.5 73
67.0416 883488.75 10
67.0542 4696746 54
68.0495 5960168.5 69
69.0573 6073187.5 71
80.0494 382986.2 4
82.0651 1839339.4 21
84.0808 23537106 275
91.0542 2677582.5 31
115.0543 1298613 15
128.062 715044.8 8
//
