ACCESSION: MSBNK-Eawag-EQ315305
RECORD_TITLE: 2-Aminoheptane; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3153

CH$NAME: 2-Aminoheptane
CH$NAME: 1-methylhexylamine
CH$NAME: 1-Methylhexylamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₇N
CH$EXACT_MASS: 115.13610
CH$SMILES: NC(C)CCCCC
CH$IUPAC: InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3
CH$LINK: CAS 123-82-0
CH$LINK: KEGG D07371
CH$LINK: PUBCHEM CID:5603
CH$LINK: INCHIKEY VSRBKQFNFZQRBM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5401
CH$LINK: COMPTOX DTXSID6048468

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 116.1434
MS$FOCUSED_ION: PRECURSOR_M/Z 116.1434
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-0a4i-9000000000-f8d765d104e943737582
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 2.24
  53.9976 C2NO+ 1 53.9974 2.41
  57.0699 C4H9+ 1 57.0699 1.28
  71.0855 C5H11+ 1 71.0855 -0.52
  116.1433 C7H18N+ 1 116.1434 -0.91
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  53.0023 752410.5 14
  53.9976 95926.9 1
  57.0699 50803531.6 999
  71.0855 115822.6 2
  116.1433 92188.2 1
//