ACCESSION: MSBNK-MSSJ-MSJ02232
RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 10 V
DATE: 2022.03.14
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: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 22HP8019 to the Mass Spectrometry Society of Japan.

CH$NAME: Oryzalin
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₂H₁₈N₄O₆S
CH$EXACT_MASS: 346.09469
CH$SMILES: CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-]
CH$IUPAC: InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)
CH$LINK: CAS 19044-88-3
CH$LINK: CHEMSPIDER 27326
CH$LINK: INCHIKEY UNAHYJYOSSSJHH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:29393

AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA.
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm, GL Science (Tokyo Japan)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 3 min, 0/100 at 13 min, 0/100 at 23 min, 95/5 at 23.1 min, 95/5 at 28 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 347.10197
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0009000000-e57fe70c3de3063d9e06
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  288.0295 17 [C11H17N3O4S+H]+ 288.10124 0.072(249.07) O=[N+]([O-])C1=CC(=CC=C1N(CC)CCC)S(=O)(=O)N True
  305.0561 52 [C9H12N4O6S+H]+ 305.055036 0.001(3.49) O=[N+]([O-])C=1C=C(C=C(C1N(C)CC)[N+](=O)[O-])S(=O)(=O)N True
  347.1003 999 [C12H18N4O6S+H]+ 347.101973 0.002(4.82) O=[N+]([O-])C=1C=C(C=C(C1N(CCC)CCC)[N+](=O)[O-])S(=O)(=O)N True
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  288.0295 1.7164 17
  305.0561 5.2018 52
  347.1003 100 999
  348.1046 9.3298 93
//