MassBank Record: MSBNK-Eawag-EQ315306
ACCESSION: MSBNK-Eawag-EQ315306
RECORD_TITLE: 2-Aminoheptane; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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-9000000000-222514bf10edab79d8ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 2.62
53.9976 C2NO+ 1 53.9974 2.22
55.0544 C4H7+ 1 55.0542 2.42
57.0699 C4H9+ 1 57.0699 1.28
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
53.0023 1144060 31
53.9976 118256.9 3
55.0544 248432.4 6
57.0699 36423845.4 999
//
system version 2.2.8-SNAPSHOT