ACCESSION: MSBNK-LCSB-LU129906
RECORD_TITLE: 4-(3-Phenylpropyl)pyridine; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1299
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7090
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7088
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 4-(3-Phenylpropyl)pyridine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H15N
CH$EXACT_MASS: 197.1204
CH$SMILES: C(CC1=CC=CC=C1)CC1=CC=NC=C1
CH$IUPAC: InChI=1S/C14H15N/c1-2-5-13(6-3-1)7-4-8-14-9-11-15-12-10-14/h1-3,5-6,9-12H,4,7-8H2
CH$LINK: CAS
2057-49-0
CH$LINK: PUBCHEM
CID:74937
CH$LINK: INCHIKEY
AQIIVEISJBBUCR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
67498
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.607 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 198.1277
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 28948155.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0a4l-9800000000-cc22b11c3858c4d3a0cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.39
65.0385 C5H5+ 1 65.0386 -1.5
66.0463 C5H6+ 1 66.0464 -1.17
67.0416 C4H5N+ 1 67.0417 -0.91
67.0541 C5H7+ 1 67.0542 -1.97
74.0963 C4H12N+ 1 74.0964 -2.2
77.0384 C6H5+ 1 77.0386 -2.11
78.0336 C5H4N+ 1 78.0338 -3.15
79.0416 C5H5N+ 1 79.0417 -0.64
79.0541 C6H7+ 1 79.0542 -1.15
80.0494 C5H6N+ 1 80.0495 -1.22
91.0542 C7H7+ 1 91.0542 0
92.0495 C6H6N+ 1 92.0495 -0.28
93.0572 C6H7N+ 1 93.0573 -0.58
94.065 C6H8N+ 1 94.0651 -1.12
103.0542 C8H7+ 1 103.0542 -0.62
105.0699 C8H9+ 1 105.0699 0.27
106.065 C7H8N+ 1 106.0651 -1.04
107.0728 C7H9N+ 1 107.073 -1.56
118.0648 C8H8N+ 1 118.0651 -2.58
120.0808 C8H10N+ 1 120.0808 0.07
198.1276 C14H16N+ 1 198.1277 -0.87
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
53.0386 128677.9 9
65.0385 124483 9
66.0463 243519.4 18
67.0416 374877.6 27
67.0541 24853.4 1
74.0963 14388.7 1
77.0384 56284.4 4
78.0336 35175.8 2
79.0416 1002890.9 74
79.0541 1081319.8 80
80.0494 1354984.4 100
91.0542 166523.2 12
92.0495 635320.2 47
93.0572 13481899 999
94.065 473335.4 35
103.0542 640040.4 47
105.0699 2126316.5 157
106.065 13294679 985
107.0728 1216899.6 90
118.0648 43891 3
120.0808 82273.8 6
198.1276 228890.5 16
//
