ACCESSION: MSBNK-LCSB-LU116505
RECORD_TITLE: 2-(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 1165
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7121
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7120
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 2-(3-Phenylpropyl)pyridine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H15N
CH$EXACT_MASS: 197.1204
CH$SMILES: C(CC1=CC=CC=C1)CC1=CC=CC=N1
CH$IUPAC: InChI=1S/C14H15N/c1-2-7-13(8-3-1)9-6-11-14-10-4-5-12-15-14/h1-5,7-8,10,12H,6,9,11H2
CH$LINK: CAS
2110-18-1
CH$LINK: PUBCHEM
CID:459494
CH$LINK: INCHIKEY
JJJPNTQYUJPWGQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
404399
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 13.113 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 39431120.53125
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-6900000000-78fb22af14e277af8a2e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.75
65.0385 C5H5+ 1 65.0386 -1.74
66.0463 C5H6+ 1 66.0464 -1.2
67.0416 C4H5N+ 1 67.0417 -1.44
67.0541 C5H7+ 1 67.0542 -2.05
77.0384 C6H5+ 1 77.0386 -2.19
79.0416 C5H5N+ 1 79.0417 -0.53
79.0542 C6H7+ 1 79.0542 -0.85
80.0494 C5H6N+ 1 80.0495 -1.13
91.0542 C7H7+ 1 91.0542 0.05
92.0495 C6H6N+ 1 92.0495 -0.15
93.0573 C6H7N+ 1 93.0573 -0.3
94.0651 C6H8N+ 1 94.0651 -0.67
103.0542 C8H7+ 1 103.0542 -0.32
105.0699 C8H9+ 1 105.0699 0.34
106.0651 C7H8N+ 1 106.0651 -0.67
107.0728 C7H9N+ 1 107.073 -1.27
118.065 C8H8N+ 1 118.0651 -1.16
119.0733 C8H9N+ 1 119.073 3.12
120.0807 C8H10N+ 1 120.0808 -0.25
198.1276 C14H16N+ 1 198.1277 -0.62
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
53.0385 47379.5 3
65.0385 62426.4 4
66.0463 86956.2 6
67.0416 128527.2 9
67.0541 28872.8 2
77.0384 37841.5 2
79.0416 626927.8 44
79.0542 583622.6 41
80.0494 1396744.2 99
91.0542 173368.3 12
92.0495 429053.5 30
93.0573 12647294 896
94.0651 734466.9 52
103.0542 393110.2 27
105.0699 3150299.8 223
106.0651 14086777 999
107.0728 3075842.5 218
118.065 33924.4 2
119.0733 14386.7 1
120.0807 463691.8 32
198.1276 1988432.8 141
//
