ACCESSION: MSBNK-Eawag-EQ358408
RECORD_TITLE: 2-Phenylpiperidine-2-acetamide; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-0a59-9000000000-b8ad8d6fa5163faf1dcb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.02
53.0386 C4H5+ 1 53.0386 0.06
54.0338 C3H4N+ 1 54.0338 0.08
55.0543 C4H7+ 1 55.0542 0.42
56.0495 C3H6N+ 1 56.0495 -0.1
57.0699 C4H9+ 1 57.0699 0.06
65.0386 C5H5+ 1 65.0386 -0.1
67.0542 C5H7+ 1 67.0542 -0.25
68.0495 C4H6N+ 1 68.0495 -0.23
69.0573 C4H7N+ 1 69.0573 -0.59
80.0494 C5H6N+ 1 80.0495 -0.69
82.0651 C5H8N+ 1 82.0651 -0.68
84.0808 C5H10N+ 1 84.0808 -0.19
91.0542 C7H7+ 1 91.0542 0.04
115.0542 C9H7+ 1 115.0542 -0.23
128.0619 C10H8+ 1 128.0621 -1.18
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
53.0022 972018.4 5
53.0386 1293270.6 7
54.0338 2026511 11
55.0543 24969012 147
56.0495 169490640 999
57.0699 1352746.6 7
65.0386 6124718.5 36
67.0542 12380608 72
68.0495 4611394 27
69.0573 9663636 56
80.0494 612005 3
82.0651 4192650.8 24
84.0808 115949296 683
91.0542 5998401.5 35
115.0542 1396749.2 8
128.0619 794901.3 4
//
