ACCESSION: MSBNK-MetaboLights-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
//
