ACCESSION: MSBNK-LCSB-LU078153
RECORD_TITLE: Kinetin; 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 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 2712
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2710
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 5422303.530029
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$SPLASH: splash10-001i-0900000000-6b6e32794376d28904ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0065 C3N2- 1 64.0067 -2.8
  65.0145 C3HN2- 1 65.0145 -0.03
  69.0346 C4H5O- 1 69.0346 -0.28
  79.0174 C3HN3- 1 79.0176 -2.72
  90.0096 C4N3- 1 90.0098 -1.99
  92.0255 C4H2N3- 2 92.0254 0.34
  106.0285 C4H2N4- 2 106.0285 -0.07
  107.0125 C4HN3O- 1 107.0125 0.23
  107.0363 C4H3N4- 2 107.0363 0.04
  117.0206 C5HN4- 2 117.0207 -0.51
  119.0361 C5H3N4- 2 119.0363 -1.44
  121.0407 C6H5N2O- 2 121.0407 -0.7
  132.0316 C5H2N5- 2 132.0316 0.31
  133.0394 C5H3N5- 2 133.0394 -0.01
  134.0472 C5H4N5- 2 134.0472 -0.32
  142.041 C8H4N3- 2 142.0411 -0.29
  143.0361 C7H3N4- 2 143.0363 -1.42
  144.0314 C6H2N5- 2 144.0316 -1.47
  146.0472 C6H4N5- 2 146.0472 -0.47
  158.0472 C7H4N5- 2 158.0472 0.17
  159.0673 C8H7N4- 1 159.0676 -1.84
  160.0263 C6H2N5O- 1 160.0265 -1.46
  160.0628 C7H6N5- 2 160.0629 -0.36
  169.0519 C9H5N4- 1 169.052 -0.19
  170.0473 C8H4N5- 2 170.0472 0.21
  171.0549 C8H5N5- 2 171.055 -0.66
  171.0676 C9H7N4- 1 171.0676 -0.05
  172.0629 C8H6N5- 2 172.0629 0.43
  173.0342 C7H3N5O- 1 173.0343 -0.56
  184.063 C9H6N5- 1 184.0629 0.45
  186.0785 C9H8N5- 1 186.0785 -0.09
  187.0625 C9H7N4O- 1 187.0625 -0.37
  195.055 C10H5N5- 1 195.055 -0.19
  196.0628 C10H6N5- 1 196.0629 -0.18
  198.055 C10H6N4O- 1 198.0547 1.35
  199.0502 C9H5N5O- 1 199.05 1.44
  212.0575 C10H6N5O- 1 212.0578 -1.51
  214.0735 C10H8N5O- 1 214.0734 0.1
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  64.0065 2844.1 1
  65.0145 5490.7 2
  69.0346 14170.8 6
  79.0174 3081.6 1
  90.0096 3691.4 1
  92.0255 36475.3 16
  106.0285 28984.8 13
  107.0125 4860 2
  107.0363 54138.9 25
  117.0206 56595.4 26
  119.0361 5573.7 2
  121.0407 11774.1 5
  132.0316 78122.3 36
  133.0394 2153115.5 999
  134.0472 1425637.6 661
  142.041 35739.5 16
  143.0361 5784.4 2
  144.0314 15933.7 7
  146.0472 28360.2 13
  158.0472 36904.6 17
  159.0673 3910.5 1
  160.0263 18402.1 8
  160.0628 27108.2 12
  169.0519 40231.6 18
  170.0473 118993.5 55
  171.0549 4038.4 1
  171.0676 2378.3 1
  172.0629 24063.3 11
  173.0342 15603.3 7
  184.063 3985.1 1
  186.0785 86851.6 40
  187.0625 49575.1 23
  195.055 3942.3 1
  196.0628 238935.1 110
  198.055 3350.7 1
  199.0502 5439.2 2
  212.0575 3625.3 1
  214.0735 227409.2 105
//