MassBank Record: MSBNK-MSSJ-MSJ02868
ACCESSION: MSBNK-MSSJ-MSJ02868
RECORD_TITLE: Pyriftalid; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 30V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-01bi-0589000000-a2ff990963ca3a08086c
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
139.0499 374 [C6H8N2O2-H]+ 139.050205 0(2.19) N=1C=NC(OC)=CC1OC True
163.021 141 [C9H10OS-3H]+ 163.021219 0(1.34) O=CC=1C(S)=CC=CC1CC True
174.0371 53 [C10H13NS-5H]+ 174.0372 0(0.57) N(=CSC1=CC=CC(=C1)CC)C True
179.0161 207 [C9H8O2S-H]+ 179.016132 0(0.18) O=C1OC(C=2C=CC=C(S)C12)C True
202.0321 134 [C11H15NOS-7H]+ 202.032109 0(0.04) N(=CSC1=CC=CC(=C1)CC)COC True
220.0425 435 [C11H11NO2S-H]+ 220.042682 0(0.83) O=C1OC(C=2C=CC=C(SC=NC)C12)C True
269.0378 287 [C14H14N2O2S-5H]+ 269.037932 0(0.49) O=CC=1C(SC2=NC=CC(=N2)OC)=CC=CC1CC True
273.0689 290 [C14H16N2O2S-3H]+ 273.069238 0(1.24) N=1C(=NC(OC)=CC1OC)SC2=CC=CC(=C2)CC True
275.0843 108 [C14H16N2O2S-H]+ 275.084888 0.001(2.14) N=1C(=NC(OC)=CC1OC)SC2=CC=CC(=C2)CC True
287.0482 316 [C14H12N2O3S-H]+ 287.048481 0(0.98) O=C1OC(C=2C=CC=C(SC3=NC=CC(=N3)OC)C12)C True
301.0636 633 [C15H16N2O3S-3H]+ 301.064142 0.001(1.8) O=CC=1C(SC=2N=C(OC)C=C(N2)OC)=CC=CC1CC True
319.0738 999 [C15H14N2O4S+H]+ 319.07469 0.001(2.79) O=C1OC(C=2C=CC=C(SC=3N=C(OC)C=C(N3)OC)C12)C True
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
139.0499 189.6 374
157.0605 155.1 306
163.021 71.7 141
174.0371 26.8 53
179.0161 105.1 207
202.0321 67.7 134
220.0425 220.5 435
269.0378 145.3 287
273.0689 147.0 290
275.0843 54.9 108
287.0482 160.4 316
301.0636 321.2 633
319.0738 506.6 999
//