ACCESSION: MSBNK-LCSB-LU020253
RECORD_TITLE: N-Benzyladenine; 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 202
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3236
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3235
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: N-Benzyladenine
CH$NAME: 6-Benzylaminopurine
CH$NAME: N-benzyl-7H-purin-6-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₁N₅
CH$EXACT_MASS: 225.1014
CH$SMILES: C(NC1=C2N=CN=C2N=CN1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)
CH$LINK: CAS 1214-39-7
CH$LINK: CHEBI 29022
CH$LINK: KEGG C11263
CH$LINK: PUBCHEM CID:62389
CH$LINK: INCHIKEY NWBJYWHLCVSVIJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 56177

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 13.477 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 224.0942
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1360519.068115
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$SPLASH: splash10-001i-0910000000-3f7315e1ae5ad24ccce6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.0286 C4H2N4- 1 106.0285 1.44
  119.0363 C5H3N4- 1 119.0363 -0.29
  132.0315 C5H2N5- 1 132.0316 -0.85
  133.0394 C5H3N5- 1 133.0394 -0.01
  146.0472 C6H4N5- 1 146.0472 -0.15
  182.0725 C11H8N3- 1 182.0724 0.64
  208.0754 C12H8N4- 1 208.0754 -0.25
  222.0783 C12H8N5- 1 222.0785 -1.09
  224.0942 C12H10N5- 1 224.0942 0.1
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  106.0286 8392.9 11
  119.0363 3772.7 5
  132.0315 20385.8 27
  133.0394 745568.1 999
  146.0472 2116 2
  182.0725 3011.6 4
  208.0754 7425.6 9
  222.0783 3677.5 4
  224.0942 114556.9 153
//