MassBank Record: MSBNK-RIKEN-PR020088
ACCESSION: MSBNK-RIKEN-PR020088
RECORD_TITLE: trans-Zeatin; LC-ESI-QQ; MS2; CE:30.0 eV; [M+H]+
DATE: 2016.01.19 (Created 2007.12.03, modified 2011.05.06)
AUTHORS: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
CH$NAME: trans-Zeatin
CH$NAME: (E)-2-Methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol
CH$NAME: N6-(4-Hydroxyisopentenyl)adenine
CH$NAME: Zeatin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H13N5O
CH$EXACT_MASS: 219.11201
CH$SMILES: C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO
CH$IUPAC: InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+
CH$LINK: CAS
1637-39-4
CH$LINK: CHEBI
16522
CH$LINK: KEGG
C00371
CH$LINK: PUBCHEM
SID:3661 CID:449093
CH$LINK: INCHIKEY
UZKQTCBAMSWPJD-FARCUNLSSA-N
CH$LINK: COMPTOX
DTXSID9040631
AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 eV
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 565 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 0.2 sec/scan (m/z=50-500)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 140 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.1 kV
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 50 mm (Waters, Milford, MA, USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0.1/99.9 at 0 min, 9.0/91.0 at 2 min, 12.5/87.5 at 7 min, 30/70 at 10 min, 50/50 at 12 min, 50/50 at 13 min, 99.9/0.1 at 15 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.25 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.91 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 53 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.05% HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B HCOOH(0.05% CH3CN)
MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 219
MS$FOCUSED_ION: PRECURSOR_M/Z 220
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.0
PK$SPLASH: splash10-00kr-1900000000-a4a929f06958947235bb
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
54.523 7589 10
56.854 22000 30
64.761 8805 12
66.727 46480 64
81.872 8819 12
91.831 37200 51
93.876 45590 62
104.560 10470 14
108.743 22710 31
118.800 497200 681
119.303 10200 14
120.845 13180 18
127.595 18040 25
134.341 17860 24
135.127 37650 52
135.870 728900 999
147.267 8463 12
147.904 62470 86
158.170 7931 11
170.371 11450 16
173.035 12690 17
184.936 21890 30
187.508 10140 14
//