ACCESSION: MSBNK-LCSB-LU078154
RECORD_TITLE: Kinetin; 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 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 2689
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2687
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 6124698.457275
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$SPLASH: splash10-001i-0900000000-6db73efe23184da97eec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0065 C3N2- 1 64.0067 -3.64
  65.0145 C3HN2- 1 65.0145 0.44
  66.0097 C2N3- 1 66.0098 -0.32
  69.0346 C4H5O- 1 69.0346 0.16
  79.0177 C3HN3- 1 79.0176 1.24
  90.0097 C4N3- 1 90.0098 -0.72
  92.0254 C4H2N3- 2 92.0254 0.01
  93.0458 C5H5N2- 1 93.0458 0.13
  106.0285 C4H2N4- 2 106.0285 0.07
  107.0128 C4HN3O- 1 107.0125 2.51
  107.0363 C4H3N4- 2 107.0363 -0.03
  117.0207 C5HN4- 2 117.0207 -0.05
  119.0362 C5H3N4- 2 119.0363 -0.8
  121.0406 C6H5N2O- 2 121.0407 -0.95
  132.0316 C5H2N5- 2 132.0316 0.54
  133.0394 C5H3N5- 2 133.0394 0.1
  134.0472 C5H4N5- 2 134.0472 -0.21
  142.041 C8H4N3- 2 142.0411 -0.29
  143.0363 C7H3N4- 2 143.0363 0.08
  144.0316 C6H2N5- 2 144.0316 0.12
  146.0472 C6H4N5- 2 146.0472 -0.05
  157.0391 C7H3N5- 2 157.0394 -1.69
  158.0473 C7H4N5- 2 158.0472 0.56
  159.0679 C8H7N4- 1 159.0676 1.51
  160.0265 C6H2N5O- 1 160.0265 0.07
  160.0628 C7H6N5- 2 160.0629 -0.17
  169.0519 C9H5N4- 1 169.052 -0.19
  170.0472 C8H4N5- 2 170.0472 0.12
  171.0555 C8H5N5- 2 171.055 2.82
  172.063 C8H6N5- 2 172.0629 0.6
  173.0341 C7H3N5O- 1 173.0343 -1.45
  184.0628 C9H6N5- 1 184.0629 -0.29
  186.0785 C9H8N5- 1 186.0785 0.08
  187.0624 C9H7N4O- 1 187.0625 -0.61
  195.0555 C10H5N5- 1 195.055 2.39
  196.0629 C10H6N5- 1 196.0629 0.13
  198.0553 C10H6N4O- 1 198.0547 3.04
  199.0494 C9H5N5O- 1 199.05 -3
  214.0737 C10H8N5O- 1 214.0734 1.24
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  64.0065 4047.2 1
  65.0145 11778.5 5
  66.0097 15308.5 6
  69.0346 19487.6 8
  79.0177 18920.2 8
  90.0097 13984.7 6
  92.0254 98361.5 43
  93.0458 2648.3 1
  106.0285 145519.7 65
  107.0128 14935.2 6
  107.0363 206645 92
  117.0207 128715.8 57
  119.0362 12690.7 5
  121.0406 12468.9 5
  132.0316 430563.2 192
  133.0394 2233626.8 999
  134.0472 1161850 519
  142.041 49378.2 22
  143.0363 9837.7 4
  144.0316 35728.1 15
  146.0472 28427.6 12
  157.0391 3057.6 1
  158.0473 19099.6 8
  159.0679 6062.6 2
  160.0265 15489.6 6
  160.0628 22232.7 9
  169.0519 33749.9 15
  170.0472 75340.5 33
  171.0555 3576.2 1
  172.063 9977.6 4
  173.0341 6683.2 2
  184.0628 9359.8 4
  186.0785 33699.7 15
  187.0624 14888.8 6
  195.0555 6412.3 2
  196.0629 70637.8 31
  198.0553 2825.1 1
  199.0494 2252.5 1
  214.0737 18383.6 8
//