ACCESSION: MSBNK-Athens_Univ-AU265304
RECORD_TITLE: Propyphenazone; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2653
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$EXACT_MASS: 230.1419132
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.422 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 231.1495
MS$FOCUSED_ION: PRECURSOR_M/Z 231.1492
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0f8i-0920000000-0a69191e02fbe3a6480a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0535 C9H7+ 1 115.0542 -6.03
116.05 C8H6N+ 1 116.0495 4.42
117.0563 C8H7N+ 1 117.0573 -8.36
117.0692 C9H9+ 1 117.0699 -6.1
118.0642 C8H8N+ 1 118.0651 -7.58
119.0693 C7[13]CH8N+ 1 119.069 2.25
120.0433 C7H6NO+ 1 120.0444 -8.95
120.0799 C8H10N+ 1 120.0808 -7.63
121.0829 C7[13]CH10N+ 1 121.0847 -14.81
122.0588 C7H8NO+ 1 122.06 -10.41
123.056 C6H7N2O+ 1 123.0553 5.61
123.0653 C7H9NO+ 1 123.0679 -20.67
123.0907 C7H11N2+ 1 123.0917 -7.65
124.0749 C7H10NO+ 1 124.0757 -6.52
125.0788 C6[13]CH10NO+ 1 125.0796 -6.49
125.1075 C7H13N2+ 1 125.1073 1.02
127.0535 C10H7+ 1 127.0542 -5.74
128.048 C9H6N+ 1 128.0495 -11.9
128.0602 C10H8+ 1 128.0621 -14.2
128.1064 C7H14NO+ 1 128.107 -4.61
129.0562 C9H7N+ 1 129.0573 -8.36
129.068 C10H9+ 1 129.0699 -14.44
130.064 C9H8N+ 1 130.0651 -8.5
131.0714 C9H9N+ 1 131.073 -11.78
132.0432 C8H6NO+ 1 132.0444 -8.76
132.079 C9H10N+ 1 132.0808 -13.5
133.0511 C8H7NO+ 1 133.0522 -8.08
133.0749 C8H9N2+ 1 133.076 -8.17
134.0562 C7[13]CH7NO+ 1 134.0561 0.78
134.0791 C7[13]CH9N2+ 1 134.0799 -6.1
134.0951 C9H12N+ 1 134.0964 -9.74
135.0545 C7H7N2O+ 1 135.0553 -6.19
136.0747 C8H10NO+ 1 136.0757 -7.56
138.0905 C8H12NO+ 1 138.0913 -6.14
139.0853 C7H11N2O+ 1 139.0866 -9.15
140.0482 C10H6N+ 1 140.0495 -9.12
141.0546 C10H7N+ 1 141.0573 -18.93
142.0641 C10H8N+ 1 142.0651 -7.47
143.0717 C10H9N+ 1 143.073 -8.97
144.0795 C10H10N+ 1 144.0808 -8.67
145.0636 C10H9O+ 1 145.0648 -8.27
145.0747 C9H9N2+ 1 145.076 -9.11
146.0602 C9H8NO+ 1 146.06 1.4
146.0825 C9H10N2+ 1 146.0838 -8.95
146.0949 C10H12N+ 1 146.0964 -10.38
147.0665 C9H9NO+ 1 147.0679 -9.42
147.0907 C9H11N2+ 1 147.0917 -6.91
148.0742 C9H10NO+ 1 148.0757 -9.8
148.0937 C8[13]CH11N2+ 1 148.0956 -12.45
148.1109 C10H14N+ 1 148.1121 -8.17
149.0732 C8H9N2O+ 1 149.0709 14.86
149.116 C9[13]CH14N+ 1 149.116 -0.03
154.0644 C11H8N+ 1 154.0651 -4.99
155.0595 C10H7N2+ 1 155.0604 -5.63
156.0659 C10H8N2+ 1 156.0682 -15.02
156.0793 C11H10N+ 1 156.0808 -9.65
157.051 C10H7NO+ 1 157.0522 -7.87
157.0862 C11H11N+ 1 157.0886 -15.17
158.0587 C10H8NO+ 1 158.06 -8.56
158.0951 C11H12N+ 1 158.0964 -8.7
159.0658 C10H9NO+ 1 159.0679 -13.26
159.0903 C10H11N2+ 1 159.0917 -8.35
160.0742 C10H10NO+ 1 160.0757 -9.47
160.0973 C10H12N2+ 1 160.0995 -13.5
161.106 C10H13N2+ 1 161.1073 -8.03
162.1094 C9[13]CH13N2+ 1 162.1112 -11.01
167.0732 C12H9N+ 1 167.073 1.4
170.0579 C11H8NO+ 1 170.06 -12.75
170.096 C12H12N+ 1 170.0964 -2.57
171.0538 C10H7N2O+ 1 171.0553 -8.52
171.0919 C11H11N2+ 1 171.0917 1.4
172.0744 C11H10NO+ 1 172.0757 -7.54
172.0979 C11H12N2+ 1 172.0995 -9.21
172.1107 C12H14N+ 1 172.1121 -7.71
173.0707 C10H9N2O+ 1 173.0709 -1.66
173.1058 C11H13N2+ 1 173.1073 -9.05
174.0767 C10H10N2O+ 1 174.0788 -11.72
175.0812 C9[13]CH10N2O+ 1 175.0827 -8.66
183.0906 C12H11N2+ 1 183.0917 -5.94
184.0745 C12H10NO+ 1 184.0757 -6.42
185.0698 C11H9N2O+ 1 185.0709 -6.11
186.0772 C11H10N2O+ 1 186.0788 -8.52
187.0837 C11H11N2O+ 1 187.0866 -15.2
187.123 C12H15N2+ 1 187.123 0.06
188.0925 C11H12N2O+ 1 188.0944 -10.18
188.1291 C12H16N2+ 1 188.1308 -9.27
189.1012 C11H13N2O+ 1 189.1022 -5.44
190.1044 C10[13]CH13N2O+ 1 190.1061 -9.36
191.1096 C9[13]C2H13N2O+ 1 191.1095 0.49
197.1063 C13H13N2+ 1 197.1073 -5.02
199.085 C12H11N2O+ 1 199.0866 -7.79
200.0953 C12H12N2O+ 1 200.0944 4.56
201.1012 C12H13N2O+ 1 201.1022 -5.32
202.1041 C11[13]CH13N2O+ 1 202.1061 -10.22
203.1061 C10[13]C2H13N2O+ 1 203.1095 -16.61
203.1542 C13H19N2+ 1 203.1543 -0.6
215.1159 C13H15N2O+ 1 215.1179 -9.47
216.1248 C13H16N2O+ 1 216.1257 -4.1
229.1316 C14H17N2O+ 1 229.1335 -8.26
231.1482 C14H19N2O+ 1 231.1492 -4.34
232.1511 C13[13]CH19N2O+ 1 232.1531 -8.45
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
115.0535 12100 106
116.05 2228 19
117.0563 10500 92
117.0692 9960 88
118.0642 32280 285
119.0693 3756 33
120.0433 5532 48
120.0799 22568 199
121.0829 2304 20
122.0588 2316 20
123.056 624 5
123.0653 944 8
123.0907 3116 27
124.0749 18748 165
125.0788 1976 17
125.1075 1080 9
127.0535 1248 11
128.048 4540 40
128.0602 2712 23
128.1064 1360 12
129.0562 3840 33
129.068 3212 28
130.064 55440 490
131.0714 47096 416
132.0432 1832 16
132.079 23576 208
133.0511 11724 103
133.0749 11704 103
134.0562 1384 12
134.0791 1188 10
134.0951 7164 63
135.0545 2540 22
136.0747 1240 10
138.0905 3676 32
139.0853 5712 50
140.0482 3924 34
141.0546 1720 15
142.0641 7212 63
143.0717 17356 153
144.0795 51840 458
145.0636 12536 110
145.0747 11760 103
146.0602 2880 25
146.0825 22512 199
146.0949 32180 284
147.0665 1440 12
147.0907 9452 83
148.0742 2948 26
148.0937 1292 11
148.1109 5216 46
149.0732 608 5
149.116 784 6
154.0644 1632 14
155.0595 2608 23
156.0659 1692 14
156.0793 7932 70
157.051 4696 41
157.0862 8116 71
158.0587 7200 63
158.0951 12524 110
159.0658 4068 35
159.0903 10372 91
160.0742 3264 28
160.0973 7596 67
161.106 9204 81
162.1094 1288 11
167.0732 624 5
170.0579 2976 26
170.096 1572 13
171.0538 6072 53
171.0919 1996 17
172.0744 11092 98
172.0979 1804 15
172.1107 4140 36
173.0707 4292 37
173.1058 5840 51
174.0767 14088 124
175.0812 1592 14
183.0906 728 6
184.0745 2604 23
185.0698 7448 65
186.0772 21404 189
187.0837 6092 53
187.123 3236 28
188.0925 5008 44
188.1291 1312 11
189.1012 90836 803
190.1044 11512 101
191.1096 840 7
197.1063 2252 19
199.085 1484 13
200.0953 704 6
201.1012 112984 999
202.1041 16032 141
203.1061 876 7
203.1542 1272 11
215.1159 3604 31
216.1248 2744 24
229.1316 1844 16
231.1482 39236 346
232.1511 5764 50
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