ACCESSION: MSBNK-NaToxAq-NA001756
RECORD_TITLE: trans-Zeatin; LC-ESI-ITFT; MS2; CE: 110%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110 % (nominal)
AC$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 0.956 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 220.1189
MS$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$SPLASH: splash10-014r-1900000000-22546ef0e30e0ef17afd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.029 C2H3N2+ 1 55.0291 -1.73
  65.0133 C3HN2+ 1 65.0134 -2.53
  67.029 C3H3N2+ 1 67.0291 -0.97
  67.0541 C5H7+ 1 67.0542 -1.17
  77.0136 C4HN2+ 1 77.0134 2.23
  82.0399 C3H4N3+ 1 82.04 -0.43
  92.0243 C4H2N3+ 1 92.0243 -0.63
  94.0399 C4H4N3+ 1 94.04 -0.79
  105.0445 C6H5N2+ 1 105.0447 -2.55
  109.0507 C4H5N4+ 1 109.0509 -1.14
  119.0351 C5H3N4+ 1 119.0352 -0.82
  121.0507 C5H5N4+ 1 121.0509 -1.17
  136.0617 C5H6N5+ 1 136.0618 -0.68
  137.0457 C5H5N4O+ 1 137.0458 -0.64
  148.0616 C6H6N5+ 1 148.0618 -1.12
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.029 3327 7
  65.0133 4549.5 10
  67.029 13164.3 30
  67.0541 8751.8 20
  77.0136 1773.3 4
  82.0399 8364.7 19
  92.0243 51628 118
  94.0399 42201.9 96
  105.0445 2381.1 5
  109.0507 34912.1 79
  119.0351 436988.9 999
  121.0507 3939.5 9
  136.0617 171612.3 392
  137.0457 55718.7 127
  148.0616 9352.4 21
//