ACCESSION: MSBNK-Keio_Univ-KO000257
RECORD_TITLE: p-Anisic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A154

CH$NAME: p-Anisate
CH$NAME: 4-Methoxybenzoate
CH$NAME: 4-Anisic acid
CH$NAME: 4-Methoxybenzoic acid
CH$NAME: p-Anisic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₈O₃
CH$EXACT_MASS: 152.04734
CH$SMILES: COc(c1)ccc(c1)C(O)=O
CH$IUPAC: InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
CH$LINK: CAS 100-09-4
CH$LINK: CHEBI 1889
CH$LINK: CHEMPDB ANN
CH$LINK: KEGG C02519
CH$LINK: NIKKAJI J3.229H
CH$LINK: PUBCHEM SID:5529
CH$LINK: INCHIKEY ZEYHEAKUIGZSGI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4059205

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 151
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-9000000000-a33773d623f5deb358bd
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
59.100 39604.0 470
92.400 84158.5 999
//