ACCESSION: MSBNK-RIKEN-PR020091
RECORD_TITLE: cis-Zeatin; LC-ESI-QQ; MS2; CE:30.0 eV; [M+H]+
DATE: 2016.01.19 (Created 2007.08.31, modified 2011.05.06)
AUTHORS: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: cis-Zeatin
CH$NAME: (Z)-2-Methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol
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 32771-64-5
CH$LINK: CHEBI 12800
CH$LINK: KEGG C15545
CH$LINK: NIKKAJI J484.112C
CH$LINK: PUBCHEM SID:17396537 CID:688597
CH$LINK: INCHIKEY UZKQTCBAMSWPJD-UQCOIBPSSA-N

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 6.98 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$SPLASH: splash10-00kr-0900000000-1d9243c8b19873e786e5
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  64.744 10230 13
  66.730 66640 85
  91.858 49080 63
  93.797 42070 54
  104.510 22720 29
  108.922 13070 17
  118.345 34270 44
  118.947 477000 612
  120.526 13920 18
  127.164 15830 20
  131.497 13830 18
  134.494 15180 19
  135.192 51620 66
  135.909 778800 999
  146.382 9665 12
  147.880 29790 38
  156.168 12760 16
  157.627 7905 10
  158.543 7723 10
  159.214 9814 13
  173.116 8889 11
  174.553 9313 12
  185.064 45250 58
//