ACCESSION: MSBNK-MSSJ-MSJ02233
RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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: splash10-052s-0095000000-82fafae7304152db9269
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
43.0548 35 [C3H8-H]+ 43.054226 0.001(13.34) CCC True
57.0339 13 [C3H9N-2H]+ 57.057299 0.023(410.27) N(C)CC False
213.022 63 [C9H14N2O2S-H]+ 213.069217 0.047(221.65) O=S(=O)(N)C1=CC=C(C=C1)NCCC True
224.0673 64 [C9H11N3O4-H]+ 224.066578 0.001(3.22) O=[N+]([O-])C1=CC=CC(=C1N(C)CC)[N+](=O)[O-] True
231.0195 53 [C6H6N3O5S-H]+ 230.994449 0.025(108.44) O=[NH+]C=1C=C(C=C(C1)S(=O)(=O)N)[N+](=O)[O-] True
240.0627 109 [C10H13N3O4+H]+ 240.097883 0.035(146.56) O=[N+]([O-])C1=CC=CC(=C1N(C)CCC)[N+](=O)[O-] True
243.0195 156 [C11H18N2O2S+H]+ 243.116178 0.097(397.82) O=S(=O)(N)C1=CC=C(C=C1)N(CC)CCC True
245.9827 183 [C6H5N3O6S-H]+ 245.98154 0.001(4.71) O=[N+]([O-])C=1C=C(C=C(C1)S(=O)(=O)N)[N+](=O)[O-] True
247.0142 306 [C6H5N3O6S]+ 246.989365 0.025(100.54) O=[N+]([O-])C=1C=C(C=C(C1)S(=O)(=O)N)[N+](=O)[O-] False
259.0142 209 [C10H14N2O4S+H]+ 259.07469 0.06(233.54) O=[N+]([O-])C1=CC(=CC=C1N(C)CCC)S(=O)=O True
263.0091 326 [C6H6N4O6S+H]+ 263.00807 0.001(3.92) O=[N+]([O-])C1=CC(=CC(=C1N)[N+](=O)[O-])S(=O)(=O)N True
287.0465 141 [C8H10N4O6S-3H]+ 287.008081 0.038(133.84) O=[N+]([O-])C1=CC(=CC(=C1N(C)C)[N+](=O)[O-])S(=O)(=O)N True
288.0289 999 [C11H17N3O4S+H]+ 288.10124 0.072(251.16) O=[N+]([O-])C1=CC(=CC=C1N(CC)CCC)S(=O)(=O)N True
301.0607 90 [C9H12N4O6S-3H]+ 301.023736 0.037(122.78) O=[N+]([O-])C=1C=C(C=C(C1N(C)CC)[N+](=O)[O-])S(=O)(=O)N True
305.0558 834 [C9H12N4O6S+H]+ 305.055036 0.001(2.5) O=[N+]([O-])C=1C=C(C=C(C1N(C)CC)[N+](=O)[O-])S(=O)(=O)N True
347.1023 637 [C12H18N4O6S+H]+ 347.101973 0(0.94) O=[N+]([O-])C=1C=C(C=C(C1N(CCC)CCC)[N+](=O)[O-])S(=O)(=O)N True
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
43.0548 3.5251 35
57.0339 1.3202 13
213.022 6.2995 63
224.0673 6.4322 64
231.0195 5.287 53
240.0627 10.8973 109
241.0529 5.5488 55
243.0195 15.6148 156
245.9827 18.3411 183
247.0142 30.6451 306
259.0142 20.889 209
263.0091 32.5932 326
287.0465 14.0692 141
288.0289 100 999
289.0332 5.5485 55
301.0607 8.9591 90
305.0558 83.5095 834
347.1023 63.7257 637
//
