ACCESSION: MSBNK-LCSB-LU116504
RECORD_TITLE: 2-(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 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 6885
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6883
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 13.113 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 33764725.1875
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$SPLASH: splash10-05fs-1900000000-279a7020ef981e65771e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0339 C3H4N+ 1 54.0338 1.5
  57.0699 C4H9+ 1 57.0699 -0.13
  65.0385 C5H5+ 1 65.0386 -1.15
  67.0541 C5H7+ 1 67.0542 -1.36
  78.0335 C5H4N+ 1 78.0338 -4.21
  79.0415 C5H5N+ 1 79.0417 -1.3
  79.0542 C6H7+ 1 79.0542 -0.08
  80.0495 C5H6N+ 1 80.0495 -0.18
  91.0542 C7H7+ 1 91.0542 0.05
  92.0495 C6H6N+ 1 92.0495 -0.15
  93.0573 C6H7N+ 1 93.0573 0.11
  94.0651 C6H8N+ 1 94.0651 0.22
  103.0543 C8H7+ 1 103.0542 0.42
  104.0494 C7H6N+ 1 104.0495 -0.69
  105.0699 C8H9+ 1 105.0699 0.49
  106.0651 C7H8N+ 1 106.0651 0.05
  107.0729 C7H9N+ 1 107.073 -0.2
  118.0651 C8H8N+ 1 118.0651 0.2
  119.073 C8H9N+ 1 119.073 0.74
  120.0808 C8H10N+ 1 120.0808 -0.06
  196.1123 C14H14N+ 1 196.1121 1.27
  198.1277 C14H16N+ 1 198.1277 -0.15
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  54.0339 15737.3 1
  57.0699 21315.6 1
  65.0385 95953.7 6
  67.0541 14132.3 1
  78.0335 34634.6 2
  79.0415 42991.7 3
  79.0542 110456.2 8
  80.0495 139876 10
  91.0542 652083.4 47
  92.0495 296422.8 21
  93.0573 2604722.2 189
  94.0651 607726.6 44
  103.0543 110057.7 8
  104.0494 24757.5 1
  105.0699 1504289 109
  106.0651 3585471.5 261
  107.0729 2297090.8 167
  118.0651 165408.5 12
  119.073 76952.5 5
  120.0808 13703845 999
  196.1123 36911.5 2
  198.1277 7922541 577
//