ACCESSION: MSBNK-Washington_State_Univ-BML00895
RECORD_TITLE: trans-Zeatin; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.442

CH$NAME: trans-Zeatin
CH$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: CHEMSPIDER 395716
CH$LINK: PUBCHEM CID:449093
CH$LINK: INCHIKEY UZKQTCBAMSWPJD-FARCUNLSSA-N
CH$LINK: COMPTOX DTXSID9040631

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.241
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 134
MS$FOCUSED_ION: PRECURSOR_M/Z 218.1047
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0910000000-92dd3eccb6d6c8cf56b7
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  107.0346 219 85
  117.0209 43 17
  118.0318 36 14
  119.035 36 14
  119.0472 21 8
  123.9015 30 12
  124.4101 24 9
  132.0328 222 86
  133.0383 1556 602
  133.0717 72 28
  133.1477 22 9
  133.6319 24 9
  134.0462 2584 999
  134.081 108 42
  134.1028 46 18
  134.12 26 10
  134.1531 31 12
  144.0348 31 12
  145.051 21 8
  146.0424 75 29
  146.0773 30 12
  158.0448 90 35
  160.0582 57 22
  160.0672 30 12
  160.084 22 9
  173.0821 48 19
  184.0596 52 20
  185.6797 104 40
  186.0854 74 29
  187.0866 79 31
  188.0936 401 155
  188.1284 24 9
  189.0432 20 8
  200.0924 919 355
  200.1365 47 18
  200.4886 21 8
  218.1057 356 138
//