ACCESSION: MSBNK-MSSJ-MSJ00272
RECORD_TITLE: Pentoxazone; ESI-QTOF; MS; POSITIVE
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI

PK$SPLASH: splash10-004i-0925000000-f98ea9c380079f9c8b45
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  105.069 127.849 294
  107.0847 19.044 44
  111.116 32.428 75
  119.0848 28.15 65
  120.0924 26.437 61
  121.0999 270.642 622
  122.1038 28.065 64
  133.064 45.331 104
  137.059 20.711 48
  149.1317 25.093 58
  151.0743 173.274 398
  161.0587 211.695 486
  162.0623 22.535 52
  179.069 434.762 999
  180.0728 46.654 107
  199.1685 66.214 152
  205.1941 96.93 223
  207.0316 43.177 99
  211.0957 30.952 71
  223.0628 112.13 258
  281.0503 44.675 103
  286.0266 93.398 215
  354.0889 129.294 297
  356.0861 51.051 117
  371.11 85.006 195
  376.0704 412.992 949
  377.0741 70.978 163
  378.0682 131.322 302
  408.0971 44.494 102
  729.1531 89.359 205
//