MassBank Record: MSBNK-NaToxAq-NA002001
ACCESSION: MSBNK-NaToxAq-NA002001
RECORD_TITLE: trans-Zeatin; LC-ESI-ITFT; MS2; CE: 115%; 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 115 % (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$CHROMATOGRAPHY: RETENTION_TIME 0.927 min
AC$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: splash10-014i-2900000000-2adb7337862031e75a53
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0291 C2H3N2+ 1 55.0291 -0.44
65.0134 C3HN2+ 1 65.0134 -0.7
67.0291 C3H3N2+ 1 67.0291 -0.36
67.0542 C5H7+ 1 67.0542 -0.33
77.0135 C4HN2+ 1 77.0134 0.51
82.0399 C3H4N3+ 1 82.04 -0.42
92.0243 C4H2N3+ 1 92.0243 -0.33
94.0399 C4H4N3+ 1 94.04 -0.28
105.0446 C6H5N2+ 1 105.0447 -1.39
109.0508 C4H5N4+ 1 109.0509 -0.69
119.0352 C5H3N4+ 1 119.0352 -0.39
121.0509 C5H5N4+ 1 121.0509 0.42
136.0617 C5H6N5+ 1 136.0618 -0.39
137.0457 C5H5N4O+ 1 137.0458 -0.36
148.0617 C6H6N5+ 1 148.0618 -0.16
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
55.0291 3467.3 5
65.0134 9483.8 15
67.0291 23148.6 37
67.0542 9312.7 15
77.0135 3284.3 5
82.0399 12604.5 20
92.0243 98888.4 162
94.0399 59544.3 97
105.0446 3599.3 5
109.0508 55293.9 90
119.0352 608836.5 999
121.0509 7158.7 11
136.0617 182015.4 298
137.0457 75495.3 123
148.0617 10847.1 17
//