MassBank Record: MSJ00284

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Pentoxazone; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 60 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSJ00284
RECORD_TITLE: Pentoxazone; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 60 V
DATE: 2020.03.18
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.

CH$NAME: Pentoxazone
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C17H17ClFNO4
CH$EXACT_MASS: 353.0830
CH$SMILES: CC(=C1C(=O)N(C(=O)O1)c2cc(c(cc2F)Cl)OC3CCCC3)C
CH$IUPAC: InChI=1S/C17H17ClFNO4/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10/h7-8,10H,3-6H2,1-2H3
CH$LINK: CAS 110956-75-7
CH$LINK: CHEMSPIDER 9888955
CH$LINK: INCHIKEY JZPKLLLUDLHCEL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:11714234

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 352.0757
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-9400000000-6b99aa683e8584601a75
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  31.9901 0.02542 97
  34.9691 0.02094 80
  41.0392 0.26061 999
  69.0342 0.01645 63
  97.0289 0.02531 97
  131.001 0.03766 144
  149.9992 0.04276 164
  166.9774 0.04392 168
  185.9761 0.03962 152
//