ACCESSION: MSBNK-UFZ-WANA001213D9F1PH
RECORD_TITLE: Propyphenazone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Propyphenazone
CH$NAME: 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H18N2O
CH$EXACT_MASS: 230.141913196
CH$SMILES: CC(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3
CH$LINK: CAS
479-92-5
CH$LINK: CHEBI
135538
CH$LINK: KEGG
D01380
CH$LINK: PUBCHEM
CID:3778
CH$LINK: INCHIKEY
PXWLVJLKJGVOKE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3646
CH$LINK: COMPTOX
DTXSID6023529
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.557 min
MS$FOCUSED_ION: BASE_PEAK 231.1503
MS$FOCUSED_ION: PRECURSOR_M/Z 231.1492
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 68017216
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-001i-0290000000-7bab9438f476318f054e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0493 C3H6N+ 1 56.0495 -3.1
58.065 C3H8N+ 1 58.0651 -2.71
70.0653 C4H8N+ 1 70.0651 2.08
81.0697 C6H9+ 1 81.0699 -1.96
95.0731 C6H9N+ 1 95.073 1.46
96.081 C6H10N+ 1 96.0808 2.38
97.0886 C6H11N+ 1 97.0886 -0.41
98.0599 C5H8NO+ 1 98.06 -0.95
100.1122 C6H14N+ 1 100.1121 1.1
110.0966 C7H12N+ 1 110.0964 1.26
112.0759 C6H10NO+ 1 112.0757 1.72
112.1122 C7H14N+ 1 112.1121 1.1
118.0653 C8H8N+ 1 118.0651 1.63
120.0446 C7H6NO+ 1 120.0444 1.74
120.0809 C8H10N+ 1 120.0808 1.22
124.076 C7H10NO+ 1 124.0757 2.22
128.1071 C7H14NO+ 1 128.107 0.59
130.0648 C9H8N+ 1 130.0651 -2.77
131.0731 C9H9N+ 1 131.073 1.21
132.0813 C9H10N+ 1 132.0808 3.86
134.0963 C9H12N+ 1 134.0964 -1.2
138.0916 C8H12NO+ 1 138.0913 1.86
144.0811 C10H10N+ 1 144.0808 2.22
146.084 C9H10N2+ 1 146.0838 1.16
146.0966 C10H12N+ 1 146.0964 1.45
147.0917 C9H11N2+ 1 147.0917 0.21
148.0756 C9H10NO+ 1 148.0757 -0.58
148.1119 C10H14N+ 1 148.1121 -0.94
160.0759 C10H10NO+ 1 160.0757 1
160.0998 C10H12N2+ 1 160.0995 2.11
161.1074 C10H13N2+ 1 161.1073 0.67
172.1123 C12H14N+ 1 172.1121 1.58
188.095 C11H12N2O+ 1 188.0944 3.01
189.1025 C11H13N2O+ 1 189.1022 1.39
201.1026 C12H13N2O+ 1 201.1022 1.89
203.1547 C13H19N2+ 1 203.1543 2.15
215.1177 C13H15N2O+ 1 215.1179 -0.77
216.1261 C13H16N2O+ 1 216.1257 1.64
231.1495 C14H19N2O+ 1 231.1492 1.45
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
56.0493 1029711.5 50
58.065 62863.9 3
70.0653 24411.5 1
81.0697 28575.5 1
95.0731 37143.9 1
96.081 75322.7 3
97.0886 35308.8 1
98.0599 58792.2 2
100.1122 44103 2
110.0966 155015 7
112.0759 95453.8 4
112.1122 647125.4 31
118.0653 53973.4 2
120.0446 58531.1 2
120.0809 183248.7 8
124.076 119927.7 5
128.1071 21851 1
130.0648 22255.4 1
131.0731 66515.9 3
132.0813 26331.8 1
134.0963 32621.4 1
138.0916 167039.5 8
144.0811 104045.4 5
146.084 72736.6 3
146.0966 284920.9 13
147.0917 44908.3 2
148.0756 29127.3 1
148.1119 24354.2 1
160.0759 27651.3 1
160.0998 105658 5
161.1074 154978 7
172.1123 78062.8 3
188.095 58197.9 2
189.1025 4318761.5 211
201.1026 637276.4 31
203.1547 154213 7
215.1177 48128.3 2
216.1261 336129.8 16
231.1495 20407856 999
//
