ACCESSION: MSBNK-Athens_Univ-AU265305
RECORD_TITLE: Propyphenazone; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 7.420 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$FOCUSED_ION: BASE_PEAK 231.1494
MS$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: splash10-00lu-0900000000-8c76aaad8bad6a511f31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
112.11 C7H14N+ 1 112.1121 -18.89
115.0534 C9H7+ 1 115.0542 -7.16
116.0498 C8H6N+ 1 116.0495 3.1
117.0561 C8H7N+ 1 117.0573 -9.98
117.0687 C9H9+ 1 117.0699 -10.03
118.0638 C8H8N+ 1 118.0651 -10.92
119.0695 C7[13]CH8N+ 1 119.069 3.66
120.0432 C7H6NO+ 1 120.0444 -10.01
120.0794 C8H10N+ 1 120.0808 -11.51
121.0839 C7[13]CH10N+ 1 121.0847 -6.44
122.0587 C7H8NO+ 1 122.06 -10.64
123.0545 C6H7N2O+ 1 123.0553 -6.43
123.0904 C7H11N2+ 1 123.0917 -10.09
124.0741 C7H10NO+ 1 124.0757 -13.05
125.0769 C6[13]CH10NO+ 1 125.0796 -21.94
125.1058 C7H13N2+ 1 125.1073 -12.19
127.054 C10H7+ 1 127.0542 -2.02
128.0484 C9H6N+ 1 128.0495 -8.54
128.06 C10H8+ 1 128.0621 -15.67
129.0557 C9H7N+ 1 129.0573 -12.45
129.0672 C10H9+ 1 129.0699 -20.79
130.0638 C9H8N+ 1 130.0651 -10.45
131.071 C9H9N+ 1 131.073 -15.02
132.0428 C8H6NO+ 1 132.0444 -11.86
132.0789 C9H10N+ 1 132.0808 -14.06
133.0511 C8H7NO+ 1 133.0522 -8.17
133.0753 C8H9N2+ 1 133.076 -5.5
134.0549 C7[13]CH7NO+ 1 134.0561 -8.82
134.0954 C9H12N+ 1 134.0964 -7.99
135.0539 C7H7N2O+ 1 135.0553 -10.27
135.1008 C8[13]CH12N+ 1 135.1003 3.68
136.076 C8H10NO+ 1 136.0757 2.34
138.0901 C8H12NO+ 1 138.0913 -8.9
139.0848 C7H11N2O+ 1 139.0866 -12.86
140.0481 C10H6N+ 1 140.0495 -9.98
140.087 C6[13]CH11N2O+ 1 140.0905 -24.78
141.055 C10H7N+ 1 141.0573 -16.07
141.067 C11H9+ 1 141.0699 -20.06
142.0633 C10H8N+ 1 142.0651 -12.61
143.0715 C10H9N+ 1 143.073 -10.41
144.0791 C10H10N+ 1 144.0808 -11.63
145.0743 C9H9N2+ 1 145.076 -11.55
146.0587 C9H8NO+ 1 146.06 -9.42
146.0822 C9H10N2+ 1 146.0838 -11.57
146.0939 C10H12N+ 1 146.0964 -17.12
147.0655 C9H9NO+ 1 147.0679 -15.93
147.0894 C9H11N2+ 1 147.0917 -15.46
148.0731 C9H10NO+ 1 148.0757 -17.51
148.0952 C8[13]CH11N2+ 1 148.0956 -2.58
148.1116 C10H14N+ 1 148.1121 -3.32
153.057 C11H7N+ 1 153.0573 -1.96
154.0636 C11H8N+ 1 154.0651 -10.08
155.0594 C10H7N2+ 1 155.0604 -6.18
156.0427 C10H6NO+ 1 156.0444 -10.73
156.0793 C11H10N+ 1 156.0808 -9.41
157.0506 C10H7NO+ 1 157.0522 -10.19
157.0762 C10H9N2+ 1 157.076 1.14
157.0862 C11H11N+ 1 157.0886 -15.2
158.0587 C10H8NO+ 1 158.06 -8.48
158.0828 C10H10N2+ 1 158.0838 -6.5
158.0945 C11H12N+ 1 158.0964 -12.11
159.0543 C9H7N2O+ 1 159.0553 -6.14
159.0651 C10H9NO+ 1 159.0679 -17.64
159.0903 C10H11N2+ 1 159.0917 -8.75
160.0724 C10H10NO+ 1 160.0757 -20.56
160.0961 C10H12N2+ 1 160.0995 -21.25
161.1044 C10H13N2+ 1 161.1073 -18
166.0631 C12H8N+ 1 166.0651 -11.91
167.0709 C12H9N+ 1 167.073 -12.52
169.0501 C11H7NO+ 1 169.0522 -12.24
169.0762 C11H9N2+ 1 169.076 1.01
170.0582 C11H8NO+ 1 170.06 -10.89
170.0938 C12H12N+ 1 170.0964 -15.26
171.0538 C10H7N2O+ 1 171.0553 -8.71
171.0905 C11H11N2+ 1 171.0917 -7.15
172.0577 C9[13]CH7N2O+ 1 172.0592 -8.72
172.0744 C11H10NO+ 1 172.0757 -7.68
172.0966 C11H12N2+ 1 172.0995 -16.92
173.0691 C10H9N2O+ 1 173.0709 -10.62
173.1057 C11H13N2+ 1 173.1073 -9.57
174.0765 C10H10N2O+ 1 174.0788 -13.07
175.0807 C9[13]CH10N2O+ 1 175.0827 -11.31
180.0799 C13H10N+ 1 180.0808 -4.71
181.0747 C12H9N2+ 1 181.076 -7.29
182.0831 C12H10N2+ 1 182.0838 -4.14
183.0897 C12H11N2+ 1 183.0917 -11.05
184.0749 C12H10NO+ 1 184.0757 -4.41
185.0691 C11H9N2O+ 1 185.0709 -9.67
186.0766 C11H10N2O+ 1 186.0788 -11.49
187.0833 C11H11N2O+ 1 187.0866 -17.79
187.1245 C12H15N2+ 1 187.123 8.2
188.0902 C11H12N2O+ 1 188.0944 -22.25
189.1014 C11H13N2O+ 1 189.1022 -4.6
190.1029 C10[13]CH13N2O+ 1 190.1061 -17.16
197.1067 C13H13N2+ 1 197.1073 -3.2
199.0858 C12H11N2O+ 1 199.0866 -3.8
200.0904 C12H12N2O+ 1 200.0944 -19.89
201.1007 C12H13N2O+ 1 201.1022 -7.87
202.1038 C11[13]CH13N2O+ 1 202.1061 -11.54
215.1168 C13H15N2O+ 1 215.1179 -5.16
231.148 C14H19N2O+ 1 231.1492 -5.07
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
112.11 380 7
115.0534 12540 248
116.0498 2220 43
117.0561 10912 215
117.0687 5356 105
118.0638 12928 255
119.0695 1520 30
120.0432 1276 25
120.0794 5952 117
121.0839 528 10
122.0587 1556 30
123.0545 484 9
123.0904 792 15
124.0741 3348 66
125.0769 368 7
125.1058 456 9
127.054 1156 22
128.0484 5848 115
128.06 3300 65
129.0557 4480 88
129.0672 2824 55
130.0638 50484 999
131.071 16812 332
132.0428 1744 34
132.0789 10840 214
133.0511 5232 103
133.0753 4260 84
134.0549 680 13
134.0954 2320 45
135.0539 776 15
135.1008 300 5
136.076 528 10
138.0901 628 12
139.0848 5708 112
140.0481 4536 89
140.087 480 9
141.055 1716 33
141.067 1244 24
142.0633 4052 80
143.0715 22096 437
144.0791 18324 362
145.0743 11912 235
146.0587 2740 54
146.0822 6296 124
146.0939 4844 95
147.0655 816 16
147.0894 3068 60
148.0731 508 10
148.0952 300 5
148.1116 784 15
153.057 568 11
154.0636 2044 40
155.0594 3008 59
156.0427 544 10
156.0793 8712 172
157.0506 1488 29
157.0762 2008 39
157.0862 2956 58
158.0587 1912 37
158.0828 3636 71
158.0945 6972 137
159.0543 1144 22
159.0651 1608 31
159.0903 5464 108
160.0724 1284 25
160.0961 1872 37
161.1044 1132 22
166.0631 984 19
167.0709 672 13
169.0501 432 8
169.0762 316 6
170.0582 1284 25
170.0938 1136 22
171.0538 7684 152
171.0905 1236 24
172.0577 1352 26
172.0744 1892 37
172.0966 856 16
173.0691 2744 54
173.1057 2496 49
174.0765 3620 71
175.0807 412 8
180.0799 344 6
181.0747 332 6
182.0831 460 9
183.0897 680 13
184.0749 1416 28
185.0691 11804 233
186.0766 9484 187
187.0833 2528 50
187.1245 512 10
188.0902 760 15
189.1014 5368 106
190.1029 1000 19
197.1067 880 17
199.0858 1072 21
200.0904 460 9
201.1007 17272 341
202.1038 2212 43
215.1168 352 6
231.148 1452 28
//
