MassBank Record: MSBNK-EPA-ENTACT_AGILENT001814
ACCESSION: MSBNK-EPA-ENTACT_AGILENT001814
RECORD_TITLE: Parinol; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: Parinol
CH$NAME: DTXSID4042256
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H13Cl2NO
CH$EXACT_MASS: 329.0374194644
CH$SMILES: OC(C1C=NC=CC=1)(C1C=CC(Cl)=CC=1)C1C=CC(Cl)=CC=1
CH$IUPAC: InChI=1S/C18H13Cl2NO/c19-16-7-3-13(4-8-16)18(22,15-2-1-11-21-12-15)14-5-9-17(20)10-6-14/h1-12,22H
CH$LINK: CAS
17781-31-6
CH$LINK: INCHIKEY
NBNTWDUNCHRWMT-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:28768
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$FOCUSED_ION: PRECURSOR_M/Z 328.0301430127
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-003r-9200000000-54ed139bb131b404974d
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
34.969401 99.999998 999
51.024024 3.100302 30
78.034923 79.053706 789
92.99869 1.477989 14
111.000701 32.288019 322
119.037662 1.115736 11
152.050573 2.124343 21
179.037662 2.220557 22
180.022165 1.228351 12
180.045487 7.914607 79
215.01434 3.976635 39
//