MassBank Record: MSBNK-MSSJ-MSJ02545
ACCESSION: MSBNK-MSSJ-MSJ02545
RECORD_TITLE: Propoxycarbazone; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 40V
DATE: 2023.04.05
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$NAME: Propoxycarbazone
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C15H18N4O7S
CH$EXACT_MASS: 398.08962
CH$SMILES: CCCOC1=NN(C(=O)N1C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC
CH$IUPAC: InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21)
CH$LINK: CAS
145026-81-9
CH$LINK: CHEMSPIDER
154427
CH$LINK: INCHIKEY
JTHMVYBOQLDDIY-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:177355
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm (GL Science, Tokyo, Japan).
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 8 min, 0/100 at 23 min, 0/100 at 30 min, 90/10 at 30.1 min, 90/10 at 40 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 microL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 31.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate
MS$FOCUSED_ION: PRECURSOR_M/Z 399.096897
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014s-0900000000-e5f91d488b94ee156785
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
77.0386 124 [C6H6-H]+ 77.038578 0(0.29) C=1C=CC=CC1 True
79.054 34 [C6H6+H]+ 79.054228 0(2.88) C=1C=CC=CC1 True
114.0301 63 [C3H5N3O2-H]+ 114.029804 0(2.6) O=C1NN=C(O)N1C True
116.0453 999 [C3H5N3O2+H]+ 116.045454 0(1.33) O=C1NN=C(O)N1C True
120.0209 64 [C7H6O2-2H]+ 120.020583 0(2.64) O=C(O)C=1C=CC=CC1 False
135.0438 714 [C8H8O2-H]+ 135.044056 0(1.89) O=C(OC)C=1C=CC=CC1 True
168.9948 102 [C7H6O3S-H]+ 168.995395 0.001(3.52) O=CC=1C=CC=CC1S(=O)=O True
199.0056 552 [C8H8O4S-H]+ 199.005954 0(1.78) O=C(OC)C=1C=CC=CC1S(=O)=O True
209.9848 246 [C8H7NO4S-3H]+ 209.985559 0.001(3.61) O=CNS(=O)(=O)C=1C=CC=CC1C=O True
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
77.0386 1.2 124
79.054 0.3 34
90.0337 0.5 55
114.0301 0.6 63
116.0453 10.0 999
120.0209 0.6 64
135.0438 7.1 714
146.0235 1.1 114
168.9948 1.0 102
199.0056 5.5 552
209.9848 2.5 246
//