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MassBank Record: MSBNK-MSSJ-MSJ00780

2,2'-Methylenebis[6-(1-methylcyclohexyl)-p-cresol]; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 30 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MSSJ-MSJ00780
RECORD_TITLE: 2,2'-Methylenebis[6-(1-methylcyclohexyl)-p-cresol]; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 30 V
DATE: 2021.11.10
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.

CH$NAME: 2,2'-Methylenebis[6-(1-methylcyclohexyl)-p-cresol]
CH$COMPOUND_CLASS: Natural product
CH$FORMULA: C29H40O2
CH$EXACT_MASS: 420.30283
CH$SMILES: CC1=CC(=C(C(=C1)C2(CCCCC2)C)O)CC3=C(C(=CC(=C3)C)C4(CCCCC4)C)O
CH$IUPAC: InChI=1S/C29H40O2/c1-20-15-22(26(30)24(17-20)28(3)11-7-5-8-12-28)19-23-16-21(2)18-25(27(23)31)29(4)13-9-6-10-14-29/h15-18,30-31H,5-14,19H2,1-4H3
CH$LINK: CAS 77-62-3
CH$LINK: CHEMSPIDER 6241
CH$LINK: INCHIKEY PHXLONCQBNATSL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:6486

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 419.29555
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0gb9-0040900000-a13b80aa68ed6d09004d
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion, HR_rules
  203.1409 [C14H24O-5H]- 203.144132 15.91 O=C1CCC2(C)CC(C)CCC2C1(C)C True
  419.2899 [C29H40O2-H]- 419.295549 13.47 O=C1C=C2C(=C3C=CC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CC2)CC1(C)C True
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  203.1409 333.911 540
  419.2899 618.076 999
//

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