ACCESSION: MSBNK-LCSB-LU118303
RECORD_TITLE: N-Benzyl-9-(tetrahydro-2H-pyran-2-yl)adenine; LC-ESI-QFT; MS2; CE: 45; 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 1183
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 8730
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8727
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: N-Benzyl-9-(tetrahydro-2H-pyran-2-yl)adenine
CH$NAME: N-benzyl-9-(oxan-2-yl)purin-6-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₉N₅O
CH$EXACT_MASS: 309.1590
CH$SMILES: C(NC1=NC=NC2=C1N=CN2C1CCCCO1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C17H19N5O/c1-2-6-13(7-3-1)10-18-16-15-17(20-11-19-16)22(12-21-15)14-8-4-5-9-23-14/h1-3,6-7,11-12,14H,4-5,8-10H2,(H,18,19,20)
CH$LINK: CAS 2312-73-4
CH$LINK: PUBCHEM CID:16834
CH$LINK: INCHIKEY POFWRMVFWIJXHP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15953

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 16.569 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 310.1662
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12404285.25
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$SPLASH: splash10-002f-9040000000-548d76b5e340b969d4ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.14
  65.0385 C5H5+ 1 65.0386 -0.68
  67.0542 C5H7+ 1 67.0542 0
  85.0648 C5H9O+ 1 85.0648 0.05
  91.0542 C7H7+ 1 91.0542 0.14
  148.0618 C6H6N5+ 2 148.0618 0
  226.1088 C12H12N5+ 2 226.1087 0.17
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  57.0699 11416.8 2
  65.0385 14464.9 3
  67.0542 15002.1 3
  85.0648 121681.1 31
  91.0542 3903070.8 999
  148.0618 199866.6 51
  226.1088 2166244.5 554
//