ACCESSION: MSBNK-Keio_Univ-KO000963
RECORD_TITLE: 4-Hydroxybenzoic acid; LC-ESI-QQ; MS2; CE:10 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 H005

CH$NAME: p-Hydroxybenzoate
CH$NAME: Hydroxybenzenecarboxylic acid
CH$NAME: 4-Hydroxybenzoic acid
CH$NAME: Hydroxybenzoic acid
CH$NAME: 4-Hydroxybenzoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₆O₃
CH$EXACT_MASS: 138.03169
CH$SMILES: Oc(c1)ccc(c1)C(O)=O
CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
CH$LINK: CAS 99-96-7
CH$LINK: CHEBI 30763
CH$LINK: CHEMPDB PHB
CH$LINK: KEGG C00156
CH$LINK: NIKKAJI J43.201F
CH$LINK: PUBCHEM SID:3456
CH$LINK: INCHIKEY FJKROLUGYXJWQN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3026647

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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 137
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4r-9800000000-9e7208bfb79f9cca336b
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  45.200 3356439.0 14
  55.000 44554.5 1
  58.200 292079.5 1
  59.200 232213103.5 999
  59.800 133663.5 1
  61.100 816832.5 4
  63.900 49505.0 1
  64.700 29703.0 1
  68.700 79208.0 1
  73.200 178218.0 1
  74.900 1059407.0 5
  77.100 4282182.5 18
  79.100 2717824.5 12
  81.400 9901.0 1
  86.900 465347.0 2
  89.400 128713.0 1
  90.100 69307.0 1
  91.000 950496.0 4
  93.200 13737637.5 59
  96.900 311881.5 1
  99.200 133663.5 1
  101.400 900991.0 4
  105.200 2549507.5 11
  106.900 103960.5 1
  118.500 1301981.5 6
  119.100 60138674.0 259
  129.200 336634.0 1
  137.100 169846704.5 731
  159.200 39604.0 1
  168.800 9901.0 1
  176.800 79208.0 1
  195.200 1940596.0 8
  196.100 94059.5 1
  199.000 113861.5 1
//