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MassBank Record: BML00900

trans-Zeatin; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML00900
RECORD_TITLE: trans-Zeatin; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$FOCUSED_ION: BASE_PEAK 132
MS$FOCUSED_ION: PRECURSOR_M/Z 218.1047
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0900000000-916fa5a85cf88a795576
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  105.0204 76 54
  106.0286 452 321
  107.0362 571 406
  111.4156 29 21
  117.0218 427 304
  118.0279 65 46
  119.0375 144 102
  124.8583 28 20
  130.0319 23 16
  132.031 1405 999
  132.0712 34 24
  133.0395 848 603
  133.0714 30 21
  134.0455 617 439
  144.037 58 41
  146.0517 112 80
  147.5352 22 16
  158.0066 35 25
  158.0465 93 66
  174.1394 29 21
  184.0642 23 16
  186.0776 112 80
//

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