ACCESSION: MSBNK-LCSB-LU129905
RECORD_TITLE: 4-(3-Phenylpropyl)pyridine; LC-ESI-QFT; MS2; CE: 75; 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 7110
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7109
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 37561640.5
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-6900000000-37037165077564c1f048
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.03
65.0385 C5H5+ 1 65.0386 -0.45
66.0464 C5H6+ 1 66.0464 -0.36
67.0416 C4H5N+ 1 67.0417 -0.45
67.0541 C5H7+ 1 67.0542 -2.2
77.0385 C6H5+ 1 77.0386 -1.02
78.034 C5H4N+ 1 78.0338 1.84
79.0416 C5H5N+ 1 79.0417 -0.25
79.0542 C6H7+ 1 79.0542 -0.67
80.0494 C5H6N+ 1 80.0495 -0.55
91.0543 C7H7+ 1 91.0542 1.17
92.0495 C6H6N+ 1 92.0495 0.22
93.0573 C6H7N+ 1 93.0573 0.08
94.0651 C6H8N+ 1 94.0651 -0.23
103.0542 C8H7+ 1 103.0542 -0.03
105.07 C8H9+ 1 105.0699 0.77
106.0651 C7H8N+ 1 106.0651 -0.25
107.0728 C7H9N+ 1 107.073 -0.99
117.07 C9H9+ 1 117.0699 0.73
118.065 C8H8N+ 1 118.0651 -1.03
119.0734 C8H9N+ 1 119.073 3.44
120.0807 C8H10N+ 1 120.0808 -0.25
155.0855 C12H11+ 1 155.0855 -0.44
198.1277 C14H16N+ 1 198.1277 -0.26
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
53.0385 45415.4 3
65.0385 62954.6 4
66.0464 73530.2 5
67.0416 124883.7 8
67.0541 16677.5 1
77.0385 28656.3 2
78.034 22141.6 1
79.0416 648913 45
79.0542 558435.1 39
80.0494 1351327 94
91.0543 142800.1 9
92.0495 439133.1 30
93.0573 12878743 899
94.0651 710271.2 49
103.0542 393145.9 27
105.07 3244643.2 226
106.0651 14297390 999
107.0728 3131456.8 218
117.07 16969.6 1
118.065 53759.6 3
119.0734 16220.9 1
120.0807 243946.4 17
155.0855 35310.4 2
198.1277 2063169.8 144
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