MassBank Record: MSBNK-MSSJ-MSJ00272
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
//