MassBank Record: ML005601



 trans-zeatin; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ML005601
RECORD_TITLE: trans-zeatin; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2014.11.12
AUTHORS: , Mark Earll, Stephan Beisken, EMBL-EBI
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
PUBLICATION: Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
COMMENT: CONFIDENCE standard compound
COMMENT: ML_ID 56

CH$NAME: trans-zeatin CH$NAME: 2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H13N5O CH$EXACT_MASS: 219.1120 CH$SMILES: CC(=CCNC1=NC=NC2=C1NC=N2)CO CH$IUPAC: InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15) CH$LINK: CHEBI 16522 CH$LINK: PUBCHEM CID:15419 CH$LINK: INCHIKEY UZKQTCBAMSWPJD-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 395716
AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$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 50 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME HSS T3 1.7 um, 2x150 mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 250 uL/min at 0 min, 400 uL/min at 7.5 min AC$CHROMATOGRAPHY: RETENTION_TIME 7.6 min AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid
MS$FOCUSED_ION: BASE_PEAK 220.1194 MS$FOCUSED_ION: PRECURSOR_M/Z 220.1193 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.7.0
PK$SPLASH: splash10-000i-0910000000-3aea2ee926a8a6d9a214 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 94.0404 C4H4N3+ 1 94.04 4 119.0355 C5H3N4+ 1 119.0352 2.25 121.0508 C5H5N4+ 1 121.0509 -0.68 135.0671 C6H7N4+ 1 135.0665 4.27 136.0619 C5H6N5+ 1 136.0618 1.31 137.045 C3H3N7+ 1 137.0444 4.2 146.0464 C6H4N5+ 1 146.0461 1.98 148.0619 C6H6N5+ 1 148.0618 0.66 159.067 C8H7N4+ 1 159.0665 3 175.098 C9H11N4+ 1 175.0978 1.01 182.0791 C5H8N7O+ 2 182.0785 3.33 185.0824 C10H9N4+ 1 185.0822 1.12 187.0855 C9H9N5+ 1 187.0852 1.19 202.109 C10H12N5+ 1 202.1087 1.33 220.1195 C10H14N5O+ 1 220.1193 0.74 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 94.0404 311128.3 1 119.0355 2450346.2 12 121.0508 274754.8 1 135.0671 584089.6 2 136.0619 202110480 999 137.045 552761.4 2 146.0464 427889.7 2 148.0619 18954570 93 159.067 2419433.8 11 175.098 828092.3 4 182.0791 241672.5 1 185.0824 8936058 44 187.0855 766314.9 3 202.109 14785715 73 220.1195 15276142 75 //