MassBank Record: MSBNK-EPA-ENTACT_AGILENT000468
ACCESSION: MSBNK-EPA-ENTACT_AGILENT000468
RECORD_TITLE: Resorcinol monobenzoate; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: Resorcinol monobenzoate
CH$NAME: DTXSID1038878
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H10O3
CH$EXACT_MASS: 214.0629941859
CH$SMILES: OC1=CC(=CC=C1)OC(=O)C1C=CC=CC=1
CH$IUPAC: InChI=1S/C13H10O3/c14-11-7-4-8-12(9-11)16-13(15)10-5-2-1-3-6-10/h1-9,14H
CH$LINK: CAS
136-36-7
CH$LINK: INCHIKEY
GDESWOTWNNGOMW-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:8690
AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
MS$FOCUSED_ION: PRECURSOR_M/Z 213.0557177342
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-004i-9100000000-f437b874c8286de62f79
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
41.003288 11.141525 111
63.024024 1.994432 19
65.003288 6.738641 67
65.039674 1.029528 10
67.018938 3.773009 37
77.039674 99.999998 999
91.018938 6.275901 62
101.039674 2.21706 22
121.029503 7.532933 75
141.070974 1.841613 18
143.050238 1.914946 19
169.065888 1.205978 12
//
system version 2.2.6-SNAPSHOT