ACCESSION: MSBNK-NaToxAq-NA001244
RECORD_TITLE: trans-Zeatin; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 24

CH$NAME: trans-Zeatin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₃N₅O
CH$EXACT_MASS: 219.1120
CH$SMILES: C\C(CO)=C/CNC1=C2N=CNC2=NC=N1
CH$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$LINK: INCHIKEY UZKQTCBAMSWPJD-FARCUNLSSA-N
CH$LINK: PUBCHEM CID:449093
CH$LINK: COMPTOX DTXSID9040631

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.960 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 220.1188
MS$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 2.12.0

PK$SPLASH: splash10-000i-0910000000-4456fde2061471194551
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -1.21
  85.0648 C5H9O+ 1 85.0648 -0.26
  94.0653 C6H8N+ 1 94.0651 1.53
  119.0351 C5H3N4+ 1 119.0352 -0.92
  135.0664 C6H7N4+ 1 135.0665 -1.18
  136.0617 C5H6N5+ 1 136.0618 -0.24
  148.0618 C6H6N5+ 1 148.0618 -0.06
  159.0666 C8H7N4+ 1 159.0665 0.21
  173.0823 C9H9N4+ 1 173.0822 0.57
  175.0976 C9H11N4+ 1 175.0978 -1.07
  185.0822 C10H9N4+ 1 185.0822 0.07
  202.1088 C10H12N5+ 1 202.1087 0.21
  220.1192 C10H14N5O+ 1 220.1193 -0.38
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  67.0541 24747.1 5
  85.0648 11904.6 2
  94.0653 6350.5 1
  119.0351 17200.1 3
  135.0664 9391.9 2
  136.0617 4599354 999
  148.0618 422773.6 91
  159.0666 44871.4 9
  173.0823 12914.8 2
  175.0976 22054.1 4
  185.0822 167988 36
  202.1088 418441.9 90
  220.1192 521761 113
//