ACCESSION: MSBNK-LCSB-LU078155
RECORD_TITLE: Kinetin; LC-ESI-QFT; MS2; CE: 75; 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 2699
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2696
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 7183906.608398
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$SPLASH: splash10-001i-0900000000-3770c018dddef211c216
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0066 C3N2- 1 64.0067 -2.21
  65.0145 C3HN2- 1 65.0145 0.08
  66.0098 C2N3- 1 66.0098 -0.08
  67.019 C4H3O- 1 67.0189 1.53
  68.0256 C2H2N3- 1 68.0254 2.07
  69.0346 C4H5O- 1 69.0346 0.38
  78.0098 C3N3- 1 78.0098 0.49
  79.0176 C3HN3- 1 79.0176 0.56
  80.0255 C3H2N3- 1 80.0254 0.7
  90.0098 C4N3- 2 90.0098 0.81
  91.0302 C5H3N2- 1 91.0302 -0.17
  92.0254 C4H2N3- 2 92.0254 0.17
  93.0457 C5H5N2- 1 93.0458 -1.18
  105.0208 C4HN4- 2 105.0207 0.93
  106.0285 C4H2N4- 2 106.0285 0.07
  107.0363 C4H3N4- 2 107.0363 0.04
  115.0303 C7H3N2- 1 115.0302 0.94
  117.0207 C5HN4- 2 117.0207 0.28
  119.0364 C5H3N4- 2 119.0363 0.35
  121.0407 C6H5N2O- 2 121.0407 -0.44
  132.0316 C5H2N5- 2 132.0316 0.54
  133.0394 C5H3N5- 2 133.0394 0.1
  134.0472 C5H4N5- 2 134.0472 0.02
  142.0411 C8H4N3- 2 142.0411 0.04
  143.0365 C7H3N4- 2 143.0363 1.14
  144.0315 C6H2N5- 2 144.0316 -0.41
  146.0472 C6H4N5- 2 146.0472 0.16
  158.047 C7H4N5- 2 158.0472 -1.47
  159.0681 C8H7N4- 1 159.0676 3.14
  160.0265 C6H2N5O- 1 160.0265 0.17
  160.0628 C7H6N5- 2 160.0629 -0.36
  169.0522 C9H5N4- 1 169.052 1.53
  170.0473 C8H4N5- 2 170.0472 0.39
  172.0627 C8H6N5- 2 172.0629 -0.99
  184.0632 C9H6N5- 1 184.0629 1.95
  186.0788 C9H8N5- 1 186.0785 1.55
  187.0627 C9H7N4O- 1 187.0625 0.86
  195.0549 C10H5N5- 1 195.055 -0.98
  196.063 C10H6N5- 1 196.0629 0.52
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  64.0066 5099.3 3
  65.0145 37357.9 22
  66.0098 62944.1 38
  67.019 2627.9 1
  68.0256 3646.2 2
  69.0346 10589.6 6
  78.0098 2050.9 1
  79.0176 66624.4 40
  80.0255 4739.4 2
  90.0098 29223.4 17
  91.0302 4618.1 2
  92.0254 175440.5 107
  93.0457 2880.2 1
  105.0208 9581.2 5
  106.0285 301124.5 185
  107.0363 387955.9 238
  115.0303 3308.7 2
  117.0207 273097 167
  119.0364 23884.5 14
  121.0407 7503.4 4
  132.0316 1027491.8 631
  133.0394 1625455.9 999
  134.0472 779863.9 479
  142.0411 41501.4 25
  143.0365 22112 13
  144.0315 41527.2 25
  146.0472 30121.3 18
  158.047 12383.9 7
  159.0681 2601.9 1
  160.0265 10296.5 6
  160.0628 12417.4 7
  169.0522 14113.9 8
  170.0473 32918.8 20
  172.0627 3117.3 1
  184.0632 14782.8 9
  186.0788 8285.1 5
  187.0627 3300.5 2
  195.0549 3375.2 2
  196.063 10686.9 6
//