ACCESSION: MSBNK-LCSB-LU078106
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 5865
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5864
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 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$CHROMATOGRAPHY: RETENTION_TIME 11.252 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 13808118.1875
MS$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$SPLASH: splash10-001i-9000000000-5f530e83a8796be7377c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.51
67.0291 C3H3N2+ 1 67.0291 0.96
70.0651 C4H8N+ 1 70.0651 0.25
71.0491 C4H7O+ 1 71.0491 -0.99
80.0494 C5H6N+ 1 80.0495 -0.54
81.0335 C5H5O+ 1 81.0335 -0.03
92.0242 C4H2N3+ 1 92.0243 -0.81
94.04 C4H4N3+ 2 94.04 0.62
96.0445 C5H6NO+ 2 96.0444 0.63
107.0603 C6H7N2+ 1 107.0604 -0.79
118.0399 C6H4N3+ 2 118.04 -0.8
119.0352 C5H3N4+ 2 119.0352 0.11
121.0509 C5H5N4+ 2 121.0509 0.44
135.0552 C7H7N2O+ 2 135.0553 -0.95
135.0665 C6H7N4+ 2 135.0665 -0.18
136.0618 C5H6N5+ 2 136.0618 -0.02
137.0458 C5H5N4O+ 1 137.0458 -0.06
144.0555 C8H6N3+ 2 144.0556 -0.96
145.051 C7H5N4+ 2 145.0509 0.98
146.0587 C7H6N4+ 2 146.0587 0.06
148.0617 C6H6N5+ 2 148.0618 -0.19
161.0822 C8H9N4+ 1 161.0822 -0.05
171.0666 C9H7N4+ 1 171.0665 0.31
172.0616 C8H6N5+ 2 172.0618 -1.07
173.0695 C8H7N5+ 2 173.0696 -0.34
188.0932 C9H10N5+ 1 188.0931 0.76
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
53.0386 1795993.8 300
67.0291 17178.5 2
70.0651 17496.3 2
71.0491 6212.1 1
80.0494 8576.3 1
81.0335 5971555 999
92.0242 24419.1 4
94.04 42641.1 7
96.0445 8780 1
107.0603 10446.1 1
118.0399 5980.4 1
119.0352 205812.9 34
121.0509 52010.4 8
135.0552 9575 1
135.0665 21927.2 3
136.0618 97018 16
137.0458 56486 9
144.0555 12611 2
145.051 12943.2 2
146.0587 17645.6 2
148.0617 98124.3 16
161.0822 8254.8 1
171.0666 16704.3 2
172.0616 45363.1 7
173.0695 37355.3 6
188.0932 9263.2 1
//
