MassBank Record: MSBNK-EPA-ENTACT_AGILENT000096
ACCESSION: MSBNK-EPA-ENTACT_AGILENT000096
RECORD_TITLE: Dihexyl nonanedioate; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: Dihexyl nonanedioate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H40O4
CH$EXACT_MASS: 356.2926597652
CH$SMILES: CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC
CH$IUPAC: InChI=1S/C21H40O4/c1-3-5-7-14-18-24-20(22)16-12-10-9-11-13-17-21(23)25-19-15-8-6-4-2/h3-19H2,1-2H3
CH$LINK: CAS
109-31-9
CH$LINK: INCHIKEY
MJOKHGMXPJXFTG-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:7985
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
MS$FOCUSED_ION: PRECURSOR_M/Z 357.2999362169
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-00fr-4900000000-4b626b0f7dfc08943cdb
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
43.017841 3.983796 39
43.054227 12.346171 123
55.017841 1.170957 11
55.054227 7.967129 79
57.069877 4.083239 40
67.054227 4.131012 41
69.033491 4.158751 41
79.054227 2.336211 23
81.069877 2.383331 23
83.085527 13.706965 136
85.101177 6.774722 67
93.069877 3.080799 30
97.101177 45.758612 457
107.085527 13.609149 135
109.101177 1.448346 14
111.080441 1.523661 15
125.096091 81.512447 814
125.132477 1.558213 15
135.080441 9.493002 94
143.106656 11.3201 113
153.091006 13.051331 130
171.101571 100.000001 999
171.174342 1.141525 11
255.195471 2.736049 27
//
system version 2.2.8-SNAPSHOT