ACCESSION: MSBNK-MSSJ-MSJ02871
RECORD_TITLE: Pyriftalid; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 60V
DATE: 2023.10.22
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 23HP8017 to the Mass Spectrometry Society of Japan.
CH$NAME: Pyriftalid
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C15H14N2O4S
CH$EXACT_MASS: 318.067428
CH$SMILES: CC1C2=C(C(=CC=C2)SC3=NC(=CC(=N3)OC)OC)C(=O)O1
CH$IUPAC: InChI=1S/C15H14N2O4S/c1-8-9-5-4-6-10(13(9)14(18)21-8)22-15-16-11(19-2)7-12(17-15)20-3/h4-8H,1-3H3
CH$LINK: CAS
135186-78-6
CH$LINK: CHEMSPIDER
8124505
CH$LINK: INCHIKEY
RRKHIAYNPVQKEF-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:9948894
AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA) coupled to ExionLC AD (AB Sciex LLC, MA, USA).
AC$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: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TSKgel ODS-100S 5 um, 2.1 mm × 250 mm, TOSOH
AC$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$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 20 mM formic acid aquatic solution
AC$CHROMATOGRAPHY: SOLVENT B methanol with 20 mM Formic acid methanolic solution
MS$FOCUSED_ION: PRECURSOR_M/Z 319.074705
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-7900000000-feb69b99b9a50ff4c82f
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
44.0494 62 [C2H5N+H]+ 44.049475 0(1.69) N=CC True
44.9792 91 [CH4S-3H]+ 44.979349 0(3.3) SC True
65.0133 52 [C3H6N2-5H]+ 65.013427 0(1.95) N=CN=CC True
68.997 223 [C3H6O2-5H]+ 68.997108 0(1.56) OC=CCO True
71.0603 152 [C3H6N2+H]+ 71.060377 0(1.08) N=CN=CC True
77.0385 195 [C6H6-H]+ 77.038578 0(1.01) C=1C=CC=CC1 True
79.0541 184 [C6H6+H]+ 79.054228 0(1.62) C=1C=CC=CC1 True
81.0446 109 [C4H4N2+H]+ 81.044722 0(1.5) N=1C=NC=CC1 True
82.0286 115 [C4H7NO-3H]+ 82.028741 0(1.72) N(=C)C(OC)=C True
83.0237 850 [C3H6N2O-3H]+ 83.023988 0(3.47) N=CN=COC True
89.0383 183 [C7H8-3H]+ 89.038575 0(3.09) C=1C=CC(=CC1)C True
91.0542 409 [C7H8-H]+ 91.054226 0(0.28) C=1C=CC(=CC1)C True
93.0081 999 [C4H4N2O-3H]+ 93.00834 0(2.58) OC=1N=CN=CC1 True
102.0463 505 [C8H10-4H]+ 102.046398 0(0.96) C=1C=CC(=CC1)CC False
109.0105 76 [C6H6S-H]+ 109.010646 0(1.34) SC=1C=CC=CC1 True
109.0394 90 [C5H6N2O-H]+ 109.039638 0(2.18) N=1C=NC(OC)=CC1 True
118.0411 274 [C8H10O-4H]+ 118.041317 0(1.84) OC(C=1C=CC=CC1)C False
125.0352 127 [C5H6N2O2-H]+ 125.034557 0.001(5.14) OC1=NC=NC(OC)=C1 True
133.0106 120 [C8H10S-5H]+ 133.01065 0(0.37) SC1=CC=CC(=C1)CC True
134.0185 245 [C8H10S-4H]+ 134.018475 0(0.19) SC1=CC=CC(=C1)CC False
139.0502 468 [C6H8N2O2-H]+ 139.050205 0(0.04) N=1C=NC(OC)=CC1OC True
151.0212 254 [C8H10OS-3H]+ 151.021219 0(0.12) OC(C=1C=CC=C(S)C1)C True
160.0216 139 [C9H11NS-5H]+ 160.021545 0(0.35) N=CSC1=CC=CC(=C1)CC True
161.0063 227 [C9H10OS-5H]+ 161.005569 0.001(4.54) O=CC=1C(S)=CC=CC1CC True
179.0163 241 [C9H8O2S-H]+ 179.016132 0(0.94) O=C1OC(C=2C=CC=C(S)C12)C True
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
44.0494 10.5 62
44.9792 15.4 91
65.0133 8.7 52
68.997 37.8 223
71.0603 25.7 152
77.0385 33.0 195
79.0541 31.2 184
81.0446 18.5 109
82.0286 19.4 115
83.0237 144.0 850
89.0383 31.0 183
90.0463 22.6 134
91.0542 69.3 409
93.0081 169.2 999
94.0159 11.5 68
102.0463 85.6 505
103.0541 31.0 183
109.0105 12.8 76
109.0394 15.3 90
115.054 15.2 90
116.0494 14.8 87
118.0411 46.3 274
123.0262 47.2 279
125.0352 21.5 127
133.0106 20.3 120
134.0185 41.6 245
135.0263 31.4 185
139.0502 79.2 468
140.0494 66.2 391
151.0212 43.1 254
152.0494 29.2 172
160.0216 23.5 139
161.0063 38.4 227
168.0445 19.2 114
172.0215 14.8 88
179.0163 40.8 241
196.0392 47.7 282
//
