MassBank Record: MSBNK-Keio_Univ-KO002119
ACCESSION: MSBNK-Keio_Univ-KO002119
RECORD_TITLE: 4-Aminobenzoic acid; LC-ESI-QQ; MS2; CE:20 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 A043
CH$NAME: p-Aminobenzoate
CH$NAME: 4-Aminobenzoic acid
CH$NAME: 4-Aminobenzoate
CH$NAME: ABEE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H7NO2
CH$EXACT_MASS: 137.04768
CH$SMILES: Nc(c1)ccc(c1)C(O)=O
CH$IUPAC: InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
CH$LINK: CAS
150-13-0
CH$LINK: CHEBI
30753
CH$LINK: CHEMPDB PAB
CH$LINK: KEGG
C00568
CH$LINK: NIKKAJI
J5.852A
CH$LINK: PUBCHEM
SID:3847
CH$LINK: INCHIKEY
ALYNCZNDIQEVRV-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6024466
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 138
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-1900000000-e4d34d9516fe889137f6
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
45.100 69307.0 7
57.000 19802.0 2
59.200 683169.0 74
60.700 24752.5 3
61.000 207921.0 22
77.200 123762.5 13
80.100 138614.0 15
85.000 19802.0 2
89.200 371287.5 40
91.300 39604.0 4
91.900 29703.0 3
93.000 212871.5 23
94.200 306931.0 33
102.900 163366.5 18
120.000 678218.5 73
121.300 9282187.5 999
122.400 24752.5 3
137.900 222772.5 24
//
system version 2.2.6-SNAPSHOT