ACCESSION: MSBNK-MSSJ-MSJ02237
RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-00kf-9800000000-afef97b714650188eb27
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  39.0235 270 [C2H7N-6H]+ 39.010351 0.013(336.95) N(C)C False
  41.0391 999 [C2H7N-4H]+ 41.026001 0.013(319.18) N(C)C False
  43.0546 832 [C3H8-H]+ 43.054226 0(8.7) CCC True
  105.045 371 [C6H6NO-3H]+ 105.020913 0.024(229.3) O=[NH+]C=1C=CC=CC1 True
  117.0457 260 [C6H5NO2-6H]+ 116.984529 0.061(522.62) O=[N+]([O-])C=1C=CC=CC1 False
  117.0582 731 [C6H5NO2-6H]+ 116.984529 0.074(629.35) O=[N+]([O-])C=1C=CC=CC1 False
  119.0248 386 [C6H5NO2-4H]+ 119.000179 0.025(206.85) O=[N+]([O-])C=1C=CC=CC1 False
  131.0243 253 [C6H6N2O2-7H]+ 130.987599 0.037(280.11) O=[NH+]C1=CC=CC(=C1)[NH+]=O True
  133.0406 638 [C6H6N2O2-5H]+ 133.003249 0.037(280.75) O=[NH+]C1=CC=CC(=C1)[NH+]=O True
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  39.0235 27.0447 270
  41.0391 100 999
  43.0546 83.2698 832
  78.0347 67.074 670
  90.0349 29.3874 294
  105.045 37.0908 371
  116.05 18.1769 182
  117.0457 25.9888 260
  117.0582 73.1908 731
  119.0248 38.6334 386
  131.0243 25.286 253
  133.0406 63.892 638
//