ACCESSION: MSBNK-NaToxAq-NA001125
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 CID
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$SPLASH: splash10-0udr-0960000000-fc555abbbaff7c63097f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.035 C5H3N4+ 1 119.0352 -1.58
  136.0619 C5H6N5+ 1 136.0618 0.73
  148.0619 C6H6N5+ 1 148.0618 0.96
  159.0667 C8H7N4+ 1 159.0665 1.11
  173.0826 C9H9N4+ 1 173.0822 2.2
  175.0981 C9H11N4+ 1 175.0978 1.68
  185.0824 C10H9N4+ 1 185.0822 1.25
  202.1089 C10H12N5+ 1 202.1087 1.12
  220.1196 C10H14N5O+ 1 220.1193 1.25
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  119.035 18119.7 2
  136.0619 6634612 822
  148.0619 2449440 303
  159.0667 45814 5
  173.0826 9417.7 1
  175.0981 91396.9 11
  185.0824 1354141.6 167
  202.1089 8053652 999
  220.1196 74113.8 9
//