ACCESSION: MSBNK-LCSB-LU116506
RECORD_TITLE: 2-(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 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 7125
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7124
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 13.113 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 44956783.375
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-ab413af6a091538cd238
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.32
54.0339 C3H4N+ 1 54.0338 1.43
65.0385 C5H5+ 1 65.0386 -0.68
66.0463 C5H6+ 1 66.0464 -0.97
67.0416 C4H5N+ 1 67.0417 -0.75
67.0541 C5H7+ 1 67.0542 -1.25
77.0385 C6H5+ 1 77.0386 -1.6
78.0337 C5H4N+ 1 78.0338 -1.87
79.0416 C5H5N+ 1 79.0417 -0.53
79.0542 C6H7+ 1 79.0542 -0.95
80.0494 C5H6N+ 1 80.0495 -0.85
91.0542 C7H7+ 1 91.0542 -0.2
92.0495 C6H6N+ 1 92.0495 0.02
93.0573 C6H7N+ 1 93.0573 -0.3
94.065 C6H8N+ 1 94.0651 -0.83
103.0542 C8H7+ 1 103.0542 -0.39
105.0699 C8H9+ 1 105.0699 0.42
106.0651 C7H8N+ 1 106.0651 -0.67
107.0728 C7H9N+ 1 107.073 -1.12
118.0649 C8H8N+ 1 118.0651 -1.74
119.0731 C8H9N+ 1 119.073 1
120.0807 C8H10N+ 1 120.0808 -0.31
198.1276 C14H16N+ 1 198.1277 -0.39
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
53.0386 146112.5 9
54.0339 16018.7 1
65.0385 201965.2 13
66.0463 319753.1 21
67.0416 393704.9 26
67.0541 44235.8 2
77.0385 63832.2 4
78.0337 44831.7 3
79.0416 1134673 76
79.0542 1159713.4 78
80.0494 1518188.1 102
91.0542 187609 12
92.0495 712119 47
93.0573 14822855 999
94.065 528289.7 35
103.0542 716625.6 48
105.0699 2355398.2 158
106.0651 14812316 998
107.0728 1329794 89
118.0649 81199.6 5
119.0731 17978.3 1
120.0807 247389.5 16
198.1276 250106.9 16
//
