ACCESSION: MSBNK-LCSB-LU078152
RECORD_TITLE: Kinetin; LC-ESI-QFT; MS2; CE: 30; 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 2693
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2691
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 6517799.500732
MS$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$SPLASH: splash10-01q9-0940000000-88f8a02858e6e61b0215
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0346 C4H5O- 1 69.0346 -0.28
92.0255 C4H2N3- 2 92.0254 0.83
106.0284 C4H2N4- 2 106.0285 -1.15
107.0364 C4H3N4- 2 107.0363 0.39
117.0205 C5HN4- 2 117.0207 -1.29
119.0363 C5H3N4- 2 119.0363 0.22
121.0409 C6H5N2O- 2 121.0407 1.45
132.0317 C5H2N5- 2 132.0316 1
133.0394 C5H3N5- 2 133.0394 0.22
134.0472 C5H4N5- 2 134.0472 0.02
142.0412 C8H4N3- 2 142.0411 0.79
144.0317 C6H2N5- 2 144.0316 1.07
146.0473 C6H4N5- 2 146.0472 0.47
158.0472 C7H4N5- 2 158.0472 0.07
160.0263 C6H2N5O- 1 160.0265 -0.98
160.063 C7H6N5- 2 160.0629 1.07
169.0522 C9H5N4- 1 169.052 1.35
170.0473 C8H4N5- 2 170.0472 0.39
171.0546 C8H5N5- 2 171.055 -2.45
171.0677 C9H7N4- 1 171.0676 0.48
172.0629 C8H6N5- 2 172.0629 0.43
173.0344 C7H3N5O- 1 173.0343 0.32
186.0785 C9H8N5- 1 186.0785 0.16
187.0626 C9H7N4O- 1 187.0625 0.45
196.0629 C10H6N5- 1 196.0629 -0.02
198.0555 C10H6N4O- 1 198.0547 4.12
199.05 C9H5N5O- 1 199.05 0.45
212.0581 C10H6N5O- 1 212.0578 1.44
214.0735 C10H8N5O- 1 214.0734 0.1
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
69.0346 5905.2 3
92.0255 9609 5
106.0284 4335.2 2
107.0364 10826.4 6
117.0205 26369.5 15
119.0363 2676.5 1
121.0409 5992.9 3
132.0317 8066.2 4
133.0394 1350661.5 795
134.0472 1299360 764
142.0412 5955.1 3
144.0317 5386.8 3
146.0473 19353.8 11
158.0472 36312 21
160.0263 13360 7
160.063 19464.2 11
169.0522 15287.5 8
170.0473 130302.9 76
171.0546 2711 1
171.0677 3082.9 1
172.0629 13020.9 7
173.0344 27144.9 15
186.0785 110042.6 64
187.0626 51366.6 30
196.0629 493443.8 290
198.0555 2246.1 1
199.05 8743.5 5
212.0581 2463.9 1
214.0735 1697144.8 999
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