ACCESSION: MSBNK-MSSJ-MSJ02870
RECORD_TITLE: Pyriftalid; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 50V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-002r-3900000000-44087ba574571d802577
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
44.0492 32 [C2H5N+H]+ 44.049475 0(6.23) N=CC True
44.9792 34 [CH4S-3H]+ 44.979349 0(3.3) SC True
45.0332 33 [C2H6O-H]+ 45.033493 0(6.5) OCC True
68.9971 120 [C3H6O2-5H]+ 68.997108 0(0.11) OC=CCO True
71.0602 154 [C3H6N2+H]+ 71.060377 0(2.49) N=CN=CC True
77.0386 57 [C6H6-H]+ 77.038578 0(0.29) C=1C=CC=CC1 True
79.0541 71 [C6H6+H]+ 79.054228 0(1.62) C=1C=CC=CC1 True
81.0447 89 [C4H4N2+H]+ 81.044722 0(0.27) N=1C=NC=CC1 True
82.0285 92 [C4H7NO-3H]+ 82.028741 0(2.94) N(=C)C(OC)=C True
83.0236 586 [C3H6N2O-3H]+ 83.023988 0(4.67) N=CN=COC True
91.0542 226 [C7H8-H]+ 91.054226 0(0.28) C=1C=CC(=CC1)C True
93.0082 476 [C4H4N2O-3H]+ 93.00834 0(1.51) OC=1N=CN=CC1 True
100.0391 62 [C4H7NO2-H]+ 100.039302 0(2.02) N=C(O)C=COC True
102.0464 196 [C8H10-4H]+ 102.046398 0(0.02) C=1C=CC(=CC1)CC False
109.0396 109 [C5H6N2O-H]+ 109.039638 0(0.35) N=1C=NC(OC)=CC1 True
118.0413 148 [C8H10O-4H]+ 118.041317 0(0.15) OC(C=1C=CC=CC1)C False
125.0345 173 [C5H6N2O2-H]+ 125.034557 0(0.46) OC1=NC=NC(OC)=C1 True
134.0184 122 [C8H10S-4H]+ 134.018475 0(0.56) SC1=CC=CC(=C1)CC False
135.0263 271 [C8H10S-3H]+ 135.0263 0(0) SC1=CC=CC(=C1)CC True
139.05 999 [C6H8N2O2-H]+ 139.050205 0(1.47) N=1C=NC(OC)=CC1OC True
141.9959 97 [C5H9NO2S-5H]+ 141.995727 0(1.22) OC(=NCS)C=COC True
151.0212 358 [C8H10OS-3H]+ 151.021219 0(0.12) OC(C=1C=CC=C(S)C1)C True
161.0059 269 [C9H10OS-5H]+ 161.005569 0(2.06) O=CC=1C(S)=CC=CC1CC True
163.0215 165 [C9H10OS-3H]+ 163.021219 0(1.73) O=CC=1C(S)=CC=CC1CC True
174.0374 178 [C10H13NS-5H]+ 174.0372 0(1.15) N(=CSC1=CC=CC(=C1)CC)C True
179.0161 745 [C9H8O2S-H]+ 179.016132 0(0.18) O=C1OC(C=2C=CC=C(S)C12)C True
196.0395 387 [C9H9NO2S+H]+ 196.042677 0.003(16.21) O=C1OCC=2C=CC=C(SCN)C12 True
230.051 169 [C12H12N2OS-2H]+ 230.050833 0(0.72) N=1C=CC(=NC1SC2=CC=CC(=C2)C)OC False
241.0432 144 [C13H14N2OS-5H]+ 241.043014 0(0.77) N=1C=CC(=NC1SC2=CC=CC(=C2)CC)OC True
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
44.0492 7.3 32
44.9792 7.7 34
45.0332 7.6 33
68.9971 27.3 120
71.0602 35.1 154
77.0386 13.0 57
79.0541 16.1 71
81.0447 20.3 89
82.0285 21.0 92
83.0236 133.5 586
91.0542 51.6 226
93.0082 108.5 476
100.0391 14.1 62
102.0464 44.7 196
103.054 27.6 121
109.0396 24.9 109
118.0413 33.8 148
123.0263 53.7 235
125.0345 39.4 173
134.0184 27.9 122
135.0263 61.8 271
139.05 227.7 999
140.0492 37.8 166
141.9959 22.1 97
151.0212 81.5 358
152.0495 36.7 161
157.0606 60.4 265
161.0059 61.4 269
163.0215 37.6 165
174.0374 40.5 178
179.0161 169.8 745
196.0395 88.2 387
230.051 38.6 169
241.0432 32.8 144
//
