ACCESSION: MSBNK-LCSB-LU078104
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 5893
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5891
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 POSITIVE
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 11.252 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 216.088
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11715808.0625
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$SPLASH: splash10-001i-9100000000-6e06f2e75b4cab435a9f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.29
  70.0652 C4H8N+ 1 70.0651 0.68
  81.0335 C5H5O+ 1 81.0335 -0.41
  119.0353 C5H3N4+ 2 119.0352 0.3
  121.0509 C5H5N4+ 2 121.0509 0.19
  135.0664 C6H7N4+ 2 135.0665 -0.86
  136.0617 C5H6N5+ 2 136.0618 -0.24
  137.0455 C5H5N4O+ 1 137.0458 -1.84
  144.0553 C8H6N3+ 2 144.0556 -2.33
  146.0588 C7H6N4+ 2 146.0587 0.58
  147.0666 C7H7N4+ 2 147.0665 0.49
  148.0617 C6H6N5+ 2 148.0618 -0.4
  161.0821 C8H9N4+ 1 161.0822 -0.34
  171.0664 C9H7N4+ 1 171.0665 -0.67
  172.0619 C8H6N5+ 2 172.0618 0.52
  173.0696 C8H7N5+ 2 173.0696 0.28
  188.0931 C9H10N5+ 1 188.0931 0.03
  198.0771 C10H8N5+ 1 198.0774 -1.79
  216.088 C10H10N5O+ 1 216.088 -0.05
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0386 586062.1 59
  70.0652 13006.4 1
  81.0335 9800500 999
  119.0353 38302.3 3
  121.0509 40325.6 4
  135.0664 53159.6 5
  136.0617 207669.9 21
  137.0455 23541.2 2
  144.0553 14850.8 1
  146.0588 11892 1
  147.0666 9909.7 1
  148.0617 619506.8 63
  161.0821 32556.7 3
  171.0664 78119.9 7
  172.0619 14667.2 1
  173.0696 171423 17
  188.0931 229502.1 23
  198.0771 22747.8 2
  216.088 38573.3 3
//