ACCESSION: MSBNK-LCSB-LU078151
RECORD_TITLE: Kinetin; LC-ESI-QFT; MS2; CE: 15; 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 781
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 2691
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2689
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Kinetin
CH$NAME: N-(furan-2-ylmethyl)-7H-purin-6-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₉N₅O
CH$EXACT_MASS: 215.0807
CH$SMILES: C(NC1=C2N=CN=C2N=CN1)C1=CC=CO1
CH$IUPAC: InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
CH$LINK: CAS 87-42-3
CH$LINK: CHEBI 27407
CH$LINK: KEGG C08272
CH$LINK: PUBCHEM CID:3830
CH$LINK: INCHIKEY QANMHLXAZMSUEX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3698

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 11.237 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 214.0735
MS$FOCUSED_ION: PRECURSOR_M/Z 214.0734
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7065214.857178
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$SPLASH: splash10-03e9-0690000000-d6af19e067d80bb298b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0254 C4H2N3- 2 92.0254 -0.41
  107.0364 C4H3N4- 2 107.0363 0.89
  117.0202 C5HN4- 1 117.0207 -4.03
  121.0406 C6H5N2O- 2 121.0407 -0.95
  132.0319 C5H2N5- 2 132.0316 2.39
  133.0394 C5H3N5- 2 133.0394 0.22
  134.0472 C5H4N5- 2 134.0472 0.13
  144.0314 C6H2N5- 2 144.0316 -0.94
  146.0471 C6H4N5- 2 146.0472 -0.68
  158.0473 C7H4N5- 2 158.0472 0.36
  160.0265 C6H2N5O- 1 160.0265 -0.12
  160.0628 C7H6N5- 2 160.0629 -0.27
  169.0518 C9H5N4- 1 169.052 -0.91
  170.0473 C8H4N5- 2 170.0472 0.39
  172.0625 C8H6N5- 2 172.0629 -2.06
  173.0343 C7H3N5O- 1 173.0343 -0.12
  186.0786 C9H8N5- 1 186.0785 0.24
  187.0627 C9H7N4O- 1 187.0625 0.94
  196.0629 C10H6N5- 1 196.0629 0.06
  199.0499 C9H5N5O- 1 199.05 -0.32
  214.0735 C10H8N5O- 1 214.0734 0.17
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  92.0254 3372.5 1
  107.0364 4693.2 1
  117.0202 14551.2 4
  121.0406 4392.6 1
  132.0319 5388.3 1
  133.0394 799995.7 258
  134.0472 855429.2 276
  144.0314 3506.8 1
  146.0471 8401.7 2
  158.0473 24927.3 8
  160.0265 6679.2 2
  160.0628 11638.6 3
  169.0518 6977.5 2
  170.0473 89785.4 29
  172.0625 7068.5 2
  173.0343 20398.1 6
  186.0786 82532.1 26
  187.0627 21019.6 6
  196.0629 423639.3 137
  199.0499 8520.1 2
  214.0735 3086542.8 999
//