MassBank Record: MSBNK-EPA-ENTACT_AGILENT000384
ACCESSION: MSBNK-EPA-ENTACT_AGILENT000384
RECORD_TITLE: Hexamethyleneimine; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: Hexamethyleneimine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H13N
CH$EXACT_MASS: 99.1047994221
CH$SMILES: C1CCCCCN1
CH$IUPAC: InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2
CH$LINK: CAS
111-49-9
CH$LINK: INCHIKEY
ZSIQJIWKELUFRJ-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:8119
AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
MS$FOCUSED_ION: PRECURSOR_M/Z 100.1120758738
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-0a4u-9000000000-51a71d8340d7c80376f9
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
29.038577 6.476594 64
30.033826 17.105707 170
30.046402 1.878103 18
39.022927 56.487347 564
41.038577 94.518344 944
42.033826 7.994392 79
42.046402 1.16486 11
43.041651 9.869085 98
44.049476 2.145093 21
53.038577 16.044404 160
55.054227 100.000004 999
56.049476 4.571504 45
77.038577 5.770707 57
//
system version 2.2.8-SNAPSHOT