ACCESSION: MSBNK-UFZ-UA007401
RECORD_TITLE: Isopentenyl adenine; LC-ESI-QFT; MS2; CE: 61.67%; R=35000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W (2017) Environ. Sci. Technol. 51:1830-1839, DOI:10.1021/acs.est.6b05468. Mutagenicity in surface waters - synergistic effects of carboline alkaloids and aromatic amines
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 74

CH$NAME: Isopentenyl adenine
CH$NAME: N-(3-Methylbut-2-enyl)-7H-purin-6-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₃N₅
CH$EXACT_MASS: 203.1171
CH$SMILES: CC(=CCNc1c2c(nc[nH]2)ncn1)C
CH$IUPAC: InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)
CH$LINK: CAS 2365-40-4
CH$LINK: CHEBI 17660
CH$LINK: KEGG C04083
CH$LINK: PUBCHEM CID:92180
CH$LINK: INCHIKEY HYVABZIGRDEKCD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 83222
CH$LINK: COMPTOX DTXSID10178325

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 61.67 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.868 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 204.1242
MS$FOCUSED_ION: PRECURSOR_M/Z 204.1244
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 2.5.0

PK$SPLASH: splash10-000i-1900000000-c3213104ad1076de9454
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0699 C5H9+ 1 69.0699 0.85
  94.04 C4H4N3+ 1 94.04 0.53
  119.0353 C5H3N4+ 1 119.0352 0.65
  136.0618 C5H6N5+ 1 136.0618 -0.05
  137.0458 C5H5N4O+ 1 137.0458 0.05
  148.0618 C6H6N5+ 1 148.0618 0.12
  204.1246 C10H14N5+ 1 204.1244 1.04
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  69.0699 106599640 233
  94.04 7760194 16
  119.0353 60109732 131
  136.0618 457011776 999
  137.0458 18284290 39
  148.0618 85299936 186
  204.1246 49607392 108
//