ACCESSION: MSBNK-NaToxAq-NA001374
RECORD_TITLE: trans-Zeatin; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 0.887 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 220.1191
MS$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$SPLASH: splash10-000i-0900000000-6fc1b81b9d1486f561db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0383 C5H5+ 1 65.0386 -3.58
  67.0542 C5H7+ 1 67.0542 -1.05
  84.0809 C5H10N+ 1 84.0808 1.92
  94.04 C4H4N3+ 1 94.04 0.32
  109.0508 C4H5N4+ 1 109.0509 -0.45
  119.0352 C5H3N4+ 1 119.0352 -0.35
  121.0506 C5H5N4+ 1 121.0509 -1.9
  136.0617 C5H6N5+ 1 136.0618 -0.28
  137.0457 C5H5N4O+ 1 137.0458 -0.46
  148.0618 C6H6N5+ 1 148.0618 0.19
  159.0666 C8H7N4+ 1 159.0665 0.28
  173.0814 C9H9N4+ 1 173.0822 -4.43
  175.0977 C9H11N4+ 1 175.0978 -0.71
  185.0822 C10H9N4+ 1 185.0822 0.17
  187.0855 C9H9N5+ 1 187.0852 1.14
  202.1089 C10H12N5+ 1 202.1087 0.77
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0383 2842.8 2
  67.0542 20251.7 17
  84.0809 3690.2 3
  94.04 10243.5 8
  109.0508 4570.9 4
  119.0352 112929.4 98
  121.0506 3740.4 3
  136.0617 1140759 999
  137.0457 21240.5 18
  148.0618 83267 72
  159.0666 13026.8 11
  173.0814 2176.9 1
  175.0977 2621.4 2
  185.0822 20205.3 17
  187.0855 3339.3 2
  202.1089 7247.8 6
//