ACCESSION: MSBNK-Athens_Univ-AU244106
RECORD_TITLE: Cyclohexylamine; LC-ESI-QTOF; MS2; CE: Ramp 14.4-21.6 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2441

CH$NAME: Cyclohexylamine
CH$NAME: cyclohexanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₃N
CH$EXACT_MASS: 99.10479942
CH$SMILES: NC1CCCCC1
CH$IUPAC: InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2
CH$LINK: CAS 62-53-3
CH$LINK: CHEBI 15773
CH$LINK: KEGG C00571
CH$LINK: PUBCHEM CID:7965
CH$LINK: INCHIKEY PAFZNILMFXTMIY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7677
CH$LINK: COMPTOX DTXSID1023996

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 14.4-21.6 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.827 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 100.1129
MS$FOCUSED_ION: PRECURSOR_M/Z 100.1121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0a4i-9000000000-9e90d8365836b786f392
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0381 C4H5+ 1 53.0386 -9.18
  55.0537 C4H7+ 1 55.0542 -8.67
  56.0576 C3[13]CH7+ 1 56.0581 -9.05
  58.0646 C3H8N+ 1 58.0651 -8.38
  74.0948 C4H12N+ 1 74.0964 -22.43
  83.0852 C6H11+ 1 83.0855 -4.24
  100.1118 C6H14N+ 1 100.1121 -2.48
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  53.0381 336 36
  55.0537 9188 999
  56.0576 540 58
  58.0646 652 70
  74.0948 356 38
  83.0852 2728 296
  100.1118 468 50
//