ACCESSION: MSBNK-LCSB-LU129904
RECORD_TITLE: 4-(3-Phenylpropyl)pyridine; LC-ESI-QFT; MS2; CE: 60; 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 7123
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7121
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 40694323.5
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: splash10-0a4j-3900000000-0a7515125e93ed82ddff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.97
65.0385 C5H5+ 1 65.0386 -1.5
66.0463 C5H6+ 1 66.0464 -0.94
67.0417 C4H5N+ 1 67.0417 0
77.0382 C6H5+ 1 77.0386 -5.28
79.0416 C5H5N+ 1 79.0417 -0.83
79.0542 C6H7+ 1 79.0542 -0.67
80.0494 C5H6N+ 1 80.0495 -0.64
91.0543 C7H7+ 1 91.0542 0.59
92.0495 C6H6N+ 1 92.0495 0.05
93.0573 C6H7N+ 1 93.0573 -0.08
94.0651 C6H8N+ 1 94.0651 -0.23
103.0542 C8H7+ 1 103.0542 0.12
105.0699 C8H9+ 1 105.0699 0.63
106.0651 C7H8N+ 1 106.0651 -0.32
107.0729 C7H9N+ 1 107.073 -0.92
117.0698 C9H9+ 1 117.0699 -0.7
118.0651 C8H8N+ 1 118.0651 -0.12
119.0731 C8H9N+ 1 119.073 1.13
120.0807 C8H10N+ 1 120.0808 -0.25
155.0853 C12H11+ 1 155.0855 -1.52
198.1276 C14H16N+ 1 198.1277 -0.41
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
53.0385 18025.1 1
65.0385 15701.6 1
66.0463 18654.5 1
67.0417 36068.4 3
77.0382 13892.3 1
79.0416 220069.5 18
79.0542 150699.6 12
80.0494 1033474.3 86
91.0543 103984.7 8
92.0495 308110.7 25
93.0573 7896064.5 663
94.0651 711416.4 59
103.0542 108842.1 9
105.0699 2648674 222
106.0651 11893632 999
107.0729 3874319 325
117.0698 12520.5 1
118.0651 29096.8 2
119.0731 14514.4 1
120.0807 352331.4 29
155.0853 51391.3 4
198.1276 10677628 896
//
