ACCESSION: MSBNK-LCSB-LU020254
RECORD_TITLE: N-Benzyladenine; 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 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 3173
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3171
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 13.477 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 13197290.1897
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$SPLASH: splash10-001i-0900000000-1065221bec53a9ff50e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  66.0096 C2N3- 1 66.0098 -2.16
  79.0176 C3HN3- 1 79.0176 0.18
  92.0255 C4H2N3- 1 92.0254 0.42
  106.0285 C4H2N4- 1 106.0285 -0.07
  117.0207 C5HN4- 1 117.0207 -0.05
  119.0362 C5H3N4- 1 119.0363 -0.61
  132.0317 C5H2N5- 1 132.0316 1.11
  133.0393 C5H3N5- 1 133.0394 -0.35
  146.0473 C6H4N5- 1 146.0472 0.26
  182.0727 C11H8N3- 1 182.0724 1.9
  207.0678 C12H7N4- 1 207.0676 0.76
  208.0754 C12H8N4- 1 208.0754 -0.33
  222.0787 C12H8N5- 1 222.0785 0.9
  224.0942 C12H10N5- 1 224.0942 0.23
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  66.0096 25557.8 3
  79.0176 51935.6 6
  92.0255 26319.4 3
  106.0285 404748.1 53
  117.0207 135503.1 17
  119.0362 43665.1 5
  132.0317 1160418.8 153
  133.0393 7542039.5 999
  146.0473 24360.4 3
  182.0727 18965.4 2
  207.0678 40252.8 5
  208.0754 41285.5 5
  222.0787 32679 4
  224.0942 123632.1 16
//