ACCESSION: MSBNK-MSSJ-MSJ02235
RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0002-3920000000-c0378b14d27fcfeaf3a3
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  39.0235 45 [C2H7N-6H]+ 39.010351 0.013(336.95) N(C)C False
  41.0389 226 [C2H7N-4H]+ 41.026001 0.013(314.31) N(C)C False
  43.0544 330 [C3H8-H]+ 43.054226 0(4.05) CCC True
  56.0138 69 [C3H9N-3H]+ 56.049474 0.036(636.88) N(C)CC True
  105.0454 50 [C6H6NO-3H]+ 105.020913 0.024(233.1) O=[NH+]C=1C=CC=CC1 True
  117.0574 153 [C6H5NO2-6H]+ 116.984529 0.073(622.52) O=[N+]([O-])C=1C=CC=CC1 False
  119.0248 107 [C6H5NO2-4H]+ 119.000179 0.025(206.85) O=[N+]([O-])C=1C=CC=CC1 False
  133.0405 217 [C6H6N2O2-5H]+ 133.003249 0.037(280) O=[NH+]C1=CC=CC(=C1)[NH+]=O True
  197.0261 120 [C6H6N2O4S-5H]+ 196.965148 0.061(309.36) O=[NH+]C=1C=C(C=C(C1)S(=O)=O)[NH+]=O True
  198.0154 999 [C6H6N2O4S-4H]+ 197.972973 0.042(214.26) O=[N+]([O-])C1=CC=CC(=C1)S(=O)(=O)N False
  213.0216 260 [C6H7N3O4S-4H]+ 212.983883 0.038(177.06) O=[NH+]C=1C=C(C=C(C1)S(=O)(=O)N)[NH+]=O False
  240.0622 121 [C10H13N3O4+H]+ 240.097883 0.036(148.64) O=[N+]([O-])C1=CC=CC(=C1N(C)CCC)[N+](=O)[O-] True
  245.9835 150 [C6H5N3O6S-H]+ 245.98154 0.002(7.97) O=[N+]([O-])C=1C=C(C=C(C1)S(=O)(=O)N)[N+](=O)[O-] True
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  39.0235 4.4931 45
  41.0389 22.6245 226
  43.0544 33.0282 330
  56.0138 6.9008 69
  105.0454 4.9686 50
  117.0574 15.2896 153
  119.0248 10.7508 107
  133.0405 21.6797 217
  145.0399 12.1729 122
  197.0261 12.0084 120
  198.0154 100 999
  213.0216 26.0364 260
  240.0622 12.0769 121
  245.9835 15.0575 150
//