ACCESSION: MSBNK-Athens_Univ-AU227204
RECORD_TITLE: 4-Isopropylantipyrine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2018.12.19
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2272
CH$NAME: 4-Isopropylantipyrine
CH$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$SMILES: Cc1c(c(=O)n(n1C)c2ccccc2)C(C)C
CH$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$CHROMATOGRAPHY: RETENTION_TIME 7.461 min
AC$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 2.10.0
PK$SPLASH: splash10-0f8i-0920000000-ef06a9614825fdb6fbe2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
112.112 C7H14N+ 1 112.1121 -0.26
115.0534 C9H7+ 1 115.0542 -7.3
116.0493 C8H6N+ 1 116.0495 -1.73
116.0567 C8[13]CH7+ 1 116.0581 -12.57
117.0566 C8H7N+ 1 117.0573 -6.18
117.0693 C9H9+ 1 117.0699 -5.3
118.0644 C8H8N+ 1 118.0651 -5.89
119.0689 C7[13]CH8N+ 1 119.069 -1.14
120.0434 C7H6NO+ 1 120.0444 -8.16
120.0798 C8H10N+ 1 120.0808 -7.91
121.083 C7[13]CH10N+ 1 121.0847 -13.91
122.0594 C7H8NO+ 1 122.06 -5.22
123.0538 C6H7N2O+ 1 123.0553 -11.72
123.067 C7H9NO+ 1 123.0679 -7.04
123.0906 C7H11N2+ 1 123.0917 -8.76
124.0748 C7H10NO+ 1 124.0757 -6.8
125.077 C6[13]CH10NO+ 1 125.0796 -21.07
125.1067 C7H13N2+ 1 125.1073 -4.8
127.0537 C10H7+ 1 127.0542 -3.9
128.0489 C9H6N+ 1 128.0495 -4.83
128.0603 C10H8+ 1 128.0621 -13.77
128.1056 C7H14NO+ 1 128.107 -10.69
129.0558 C9H7N+ 1 129.0573 -11.25
129.0686 C10H9+ 1 129.0699 -10.01
130.0642 C9H8N+ 1 130.0651 -7.21
131.0717 C9H9N+ 1 131.073 -9.17
132.0435 C8H6NO+ 1 132.0444 -6.77
132.0792 C9H10N+ 1 132.0808 -12.11
133.051 C8H7NO+ 1 133.0522 -9.34
133.0753 C8H9N2+ 1 133.076 -5.36
134.0557 C7[13]CH7NO+ 1 134.0561 -3.33
134.0779 C7[13]CH9N2+ 1 134.0799 -15.31
134.0948 C9H12N+ 1 134.0964 -12.42
135.0549 C7H7N2O+ 1 135.0553 -3.11
135.0984 C8[13]CH12N+ 1 135.1003 -14.08
136.0746 C8H10NO+ 1 136.0757 -7.7
138.0899 C8H12NO+ 1 138.0913 -10.37
139.0854 C7H11N2O+ 1 139.0866 -8.49
140.0484 C10H6N+ 1 140.0495 -7.88
141.0552 C10H7N+ 1 141.0573 -14.73
141.0677 C11H9+ 1 141.0699 -15.08
142.0639 C10H8N+ 1 142.0651 -8.36
143.0718 C10H9N+ 1 143.073 -7.95
144.0797 C10H10N+ 1 144.0808 -7.42
145.0639 C10H9O+ 1 145.0648 -6.42
145.0755 C9H9N2+ 1 145.076 -3.42
146.0593 C9H8NO+ 1 146.06 -4.89
146.0828 C9H10N2+ 1 146.0838 -7.27
146.095 C10H12N+ 1 146.0964 -9.61
147.0666 C9H9NO+ 1 147.0679 -8.55
147.0903 C9H11N2+ 1 147.0917 -9.16
148.0745 C9H10NO+ 1 148.0757 -7.85
148.0928 C8[13]CH11N2+ 1 148.0956 -18.42
148.1105 C10H14N+ 1 148.1121 -10.77
149.115 C9[13]CH14N+ 1 149.116 -6.68
153.1013 C8H13N2O+ 1 153.1022 -5.86
154.0652 C11H8N+ 1 154.0651 0.17
155.0592 C10H7N2+ 1 155.0604 -7.42
155.0735 C11H9N+ 1 155.073 3.36
156.0798 C11H10N+ 1 156.0808 -6.26
157.0508 C10H7NO+ 1 157.0522 -8.95
157.0874 C11H11N+ 1 157.0886 -7.69
158.0585 C10H8NO+ 1 158.06 -9.53
158.095 C11H12N+ 1 158.0964 -8.88
159.0659 C10H9NO+ 1 159.0679 -12.42
159.0911 C10H11N2+ 1 159.0917 -3.69
160.075 C10H10NO+ 1 160.0757 -4.33
160.098 C10H12N2+ 1 160.0995 -9.29
161.106 C10H13N2+ 1 161.1073 -8.35
162.0908 C10H12NO+ 1 162.0913 -3.58
162.1094 C9[13]CH13N2+ 1 162.1112 -11.29
162.1266 C11H16N+ 1 162.1277 -7.06
167.0717 C12H9N+ 1 167.073 -7.75
170.0586 C11H8NO+ 1 170.06 -8.25
170.0953 C12H12N+ 1 170.0964 -6.36
171.0541 C10H7N2O+ 1 171.0553 -6.8
171.0909 C11H11N2+ 1 171.0917 -4.7
172.0746 C11H10NO+ 1 172.0757 -6.4
172.1109 C12H14N+ 1 172.1121 -6.82
173.0703 C10H9N2O+ 1 173.0709 -3.96
173.1064 C11H13N2+ 1 173.1073 -5.58
174.0782 C10H10N2O+ 1 174.0788 -3.02
174.111 C10[13]CH13N2+ 1 174.1112 -1.56
175.0809 C9[13]CH10N2O+ 1 175.0827 -10.12
183.0914 C12H11N2+ 1 183.0917 -1.75
184.0745 C12H10NO+ 1 184.0757 -6.68
185.07 C11H9N2O+ 1 185.0709 -5.05
186.0776 C11H10N2O+ 1 186.0788 -6.27
187.0847 C11H11N2O+ 1 187.0866 -10.04
187.122 C12H15N2+ 1 187.123 -5
188.093 C11H12N2O+ 1 188.0944 -7.63
188.1282 C12H16N2+ 1 188.1308 -13.66
189.1014 C11H13N2O+ 1 189.1022 -4.53
190.1043 C10[13]CH13N2O+ 1 190.1061 -9.51
191.1079 C9[13]C2H13N2O+ 1 191.1095 -8.37
197.106 C13H13N2+ 1 197.1073 -6.59
199.0866 C12H11N2O+ 1 199.0866 0.26
200.0948 C12H12N2O+ 1 200.0944 1.7
201.1016 C12H13N2O+ 1 201.1022 -3.38
202.1048 C11[13]CH13N2O+ 1 202.1061 -6.74
203.1086 C10[13]C2H13N2O+ 1 203.1095 -4.58
203.1522 C13H19N2+ 1 203.1543 -10.14
215.1167 C13H15N2O+ 1 215.1179 -5.6
216.1238 C13H16N2O+ 1 216.1257 -9.07
229.133 C14H17N2O+ 1 229.1335 -2.36
231.1489 C14H19N2O+ 1 231.1492 -1.44
232.1522 C13[13]CH19N2O+ 1 232.1531 -3.93
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
112.112 728 6
115.0534 13224 110
116.0493 1608 13
116.0567 1760 14
117.0566 10392 86
117.0693 9436 78
118.0644 28984 242
119.0689 4120 34
120.0434 5392 45
120.0798 21316 178
121.083 2700 22
122.0594 2660 22
123.0538 620 5
123.067 848 7
123.0906 2680 22
124.0748 17408 145
125.077 1732 14
125.1067 908 7
127.0537 768 6
128.0489 3120 26
128.0603 2336 19
128.1056 1048 8
129.0558 3452 28
129.0686 2924 24
130.0642 56500 472
131.0717 48464 405
132.0435 1728 14
132.0792 21444 179
133.051 10660 89
133.0753 10900 91
134.0557 1456 12
134.0779 832 6
134.0948 6696 56
135.0549 3000 25
135.0984 872 7
136.0746 1264 10
138.0899 3180 26
139.0854 4348 36
140.0484 3368 28
141.0552 1412 11
141.0677 836 6
142.0639 6684 55
143.0718 17468 146
144.0797 51404 430
145.0639 10856 90
145.0755 10288 86
146.0593 2520 21
146.0828 23676 198
146.095 31696 265
147.0666 1484 12
147.0903 10384 86
148.0745 3044 25
148.0928 1128 9
148.1105 6376 53
149.115 824 6
153.1013 680 5
154.0652 1400 11
155.0592 2100 17
155.0735 760 6
156.0798 7316 61
157.0508 4352 36
157.0874 7124 59
158.0585 6300 52
158.095 11740 98
159.0659 3360 28
159.0911 8060 67
160.075 3796 31
160.098 6268 52
161.106 8112 67
162.0908 672 5
162.1094 1028 8
162.1266 748 6
167.0717 788 6
170.0586 2748 22
170.0953 1548 12
171.0541 4780 39
171.0909 1844 15
172.0746 9280 77
172.1109 4604 38
173.0703 5060 42
173.1064 5344 44
174.0782 13328 111
174.111 720 6
175.0809 1572 13
183.0914 656 5
184.0745 2788 23
185.07 6076 50
186.0776 19344 161
187.0847 6408 53
187.122 2184 18
188.093 4572 38
188.1282 1044 8
189.1014 96272 805
190.1043 10976 91
191.1079 968 8
197.106 1316 11
199.0866 1316 11
200.0948 1060 8
201.1016 119384 999
202.1048 15340 128
203.1086 816 6
203.1522 1200 10
215.1167 3764 31
216.1238 2052 17
229.133 1996 16
231.1489 35988 301
232.1522 5628 47
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