ACCESSION: MSBNK-LCSB-LU078156
RECORD_TITLE: Kinetin; LC-ESI-QFT; MS2; CE: 90; 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 2714
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2711
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 6385114.183594
MS$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$SPLASH: splash10-001i-1900000000-196475bdc8c6754d8800
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.0067 C3N2- 1 64.0067 -0.54
65.0145 C3HN2- 1 65.0145 -0.15
66.0098 C2N3- 1 66.0098 0.03
67.019 C4H3O- 1 67.0189 0.27
68.0254 C2H2N3- 1 68.0254 0.16
69.0346 C4H5O- 1 69.0346 0.38
78.0098 C3N3- 1 78.0098 0.79
79.0176 C3HN3- 1 79.0176 0.37
80.0254 C3H2N3- 1 80.0254 -0.16
90.0098 C4N3- 2 90.0098 0.13
91.0302 C5H3N2- 1 91.0302 0.83
92.0254 C4H2N3- 2 92.0254 0.17
105.0206 C4HN4- 2 105.0207 -0.3
106.0285 C4H2N4- 2 106.0285 0.14
107.0363 C4H3N4- 2 107.0363 0.04
115.0303 C7H3N2- 1 115.0302 0.74
117.0207 C5HN4- 2 117.0207 0.34
119.0363 C5H3N4- 2 119.0363 -0.03
121.0407 C6H5N2O- 2 121.0407 -0.38
132.0316 C5H2N5- 2 132.0316 0.42
133.0394 C5H3N5- 2 133.0394 0.1
134.0472 C5H4N5- 2 134.0472 0.13
142.041 C8H4N3- 2 142.0411 -0.18
143.0363 C7H3N4- 2 143.0363 -0.03
144.0316 C6H2N5- 2 144.0316 0.01
146.0472 C6H4N5- 2 146.0472 -0.15
157.0392 C7H3N5- 2 157.0394 -1.4
158.0472 C7H4N5- 2 158.0472 -0.31
160.063 C7H6N5- 2 160.0629 0.88
169.0522 C9H5N4- 1 169.052 1.17
170.047 C8H4N5- 2 170.0472 -1.49
184.0632 C9H6N5- 1 184.0629 1.86
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
64.0067 9063.1 8
65.0145 59090.2 53
66.0098 207964.2 187
67.019 3105.2 2
68.0254 10217.4 9
69.0346 9607.4 8
78.0098 9814.4 8
79.0176 92785 83
80.0254 8906.6 8
90.0098 58616 52
91.0302 4711.4 4
92.0254 184184.7 165
105.0206 32488.1 29
106.0285 306474.4 275
107.0363 347321.8 312
115.0303 3967.3 3
117.0207 314090.7 282
119.0363 26959.2 24
121.0407 4540.2 4
132.0316 1110603.4 999
133.0394 767870.7 690
134.0472 325970.8 293
142.041 21986 19
143.0363 16942.8 15
144.0316 37370.1 33
146.0472 19297.1 17
157.0392 2641.5 2
158.0472 6893.6 6
160.063 5476.1 4
169.0522 6357.3 5
170.047 14115.2 12
184.0632 11713.9 10
//
