ACCESSION: MSBNK-Athens_Univ-AU227205
RECORD_TITLE: 4-Isopropylantipyrine; LC-ESI-QTOF; MS2; CE: 50 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.472 min
AC$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 2.10.0
PK$SPLASH: splash10-001i-0900000000-c4d069ddf532f2d0cc8f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0538 C9H7+ 1 115.0542 -3.42
116.0501 C8H6N+ 1 116.0495 5.51
117.0564 C8H7N+ 1 117.0573 -7.77
117.0684 C9H9+ 1 117.0699 -12.39
118.0644 C8H8N+ 1 118.0651 -6.41
119.0691 C7[13]CH8N+ 1 119.069 0.26
120.0427 C7H6NO+ 1 120.0444 -14.39
120.0798 C8H10N+ 1 120.0808 -7.88
122.0595 C7H8NO+ 1 122.06 -4.73
123.0543 C6H7N2O+ 1 123.0553 -8.16
123.09 C7H11N2+ 1 123.0917 -13.47
124.0752 C7H10NO+ 1 124.0757 -4.16
125.1074 C7H13N2+ 1 125.1073 0.52
127.054 C10H7+ 1 127.0542 -1.46
128.0486 C9H6N+ 1 128.0495 -7.05
128.0611 C10H8+ 1 128.0621 -7.37
129.0563 C9H7N+ 1 129.0573 -7.83
129.0677 C10H9+ 1 129.0699 -16.54
130.0642 C9H8N+ 1 130.0651 -7.25
131.0709 C9H9N+ 1 131.073 -15.3
132.0434 C8H6NO+ 1 132.0444 -7.14
132.0676 C8H8N2+ 1 132.0682 -4.91
132.0792 C9H10N+ 1 132.0808 -11.68
133.0511 C8H7NO+ 1 133.0522 -8.67
133.0756 C8H9N2+ 1 133.076 -2.93
134.0948 C9H12N+ 1 134.0964 -12.48
135.0553 C7H7N2O+ 1 135.0553 0.27
136.0745 C8H10NO+ 1 136.0757 -8.96
138.0908 C8H12NO+ 1 138.0913 -3.78
139.0855 C7H11N2O+ 1 139.0866 -7.51
140.0483 C10H6N+ 1 140.0495 -8.39
141.0563 C10H7N+ 1 141.0573 -7.38
141.0694 C11H9+ 1 141.0699 -3.04
142.0641 C10H8N+ 1 142.0651 -7.29
143.0719 C10H9N+ 1 143.073 -7.11
144.0793 C10H10N+ 1 144.0808 -10.23
145.075 C9H9N2+ 1 145.076 -6.98
146.0591 C9H8NO+ 1 146.06 -6.68
146.0825 C9H10N2+ 1 146.0838 -9.46
146.0943 C10H12N+ 1 146.0964 -14.24
147.0644 C9H9NO+ 1 147.0679 -23.78
147.0904 C9H11N2+ 1 147.0917 -8.72
148.0757 C9H10NO+ 1 148.0757 0.38
148.1133 C10H14N+ 1 148.1121 8.04
152.0469 C11H6N+ 1 152.0495 -16.79
154.0636 C11H8N+ 1 154.0651 -9.83
155.0591 C10H7N2+ 1 155.0604 -7.99
156.0431 C10H6NO+ 1 156.0444 -8.06
156.0647 C10H8N2+ 1 156.0682 -22.58
156.0798 C11H10N+ 1 156.0808 -6.43
157.0514 C10H7NO+ 1 157.0522 -5.27
157.0769 C10H9N2+ 1 157.076 5.27
157.0872 C11H11N+ 1 157.0886 -8.93
158.0594 C10H8NO+ 1 158.06 -4.3
158.0829 C10H10N2+ 1 158.0838 -6.09
158.0942 C11H12N+ 1 158.0964 -14.1
159.0651 C10H9NO+ 1 159.0679 -17.37
159.0909 C10H11N2+ 1 159.0917 -4.87
160.074 C10H10NO+ 1 160.0757 -10.73
160.0974 C10H12N2+ 1 160.0995 -13.02
161.1064 C10H13N2+ 1 161.1073 -5.69
166.0634 C12H8N+ 1 166.0651 -10.38
167.0694 C12H9N+ 1 167.073 -21.44
168.0819 C12H10N+ 1 168.0808 6.73
169.0761 C11H9N2+ 1 169.076 0.26
170.0589 C11H8NO+ 1 170.06 -6.49
170.0958 C12H12N+ 1 170.0964 -3.59
171.0542 C10H7N2O+ 1 171.0553 -6.35
171.0915 C11H11N2+ 1 171.0917 -0.8
172.0582 C9[13]CH7N2O+ 1 172.0592 -5.5
172.0742 C11H10NO+ 1 172.0757 -8.51
172.097 C11H12N2+ 1 172.0995 -14.25
172.1088 C12H14N+ 1 172.1121 -19.23
173.0704 C10H9N2O+ 1 173.0709 -3.35
173.1059 C11H13N2+ 1 173.1073 -8.37
174.0771 C10H10N2O+ 1 174.0788 -9.59
174.1068 C12H14O+ 1 174.1039 16.53
181.0723 C12H9N2+ 1 181.076 -20.79
182.0816 C12H10N2+ 1 182.0838 -12.52
183.0903 C12H11N2+ 1 183.0917 -7.52
184.0734 C12H10NO+ 1 184.0757 -12.48
185.0697 C11H9N2O+ 1 185.0709 -6.54
186.0775 C11H10N2O+ 1 186.0788 -6.97
187.0843 C11H11N2O+ 1 187.0866 -12.45
187.1231 C12H15N2+ 1 187.123 0.43
188.0903 C11H12N2O+ 1 188.0944 -22.06
188.1264 C12H16N2+ 1 188.1308 -23.19
189.1009 C11H13N2O+ 1 189.1022 -6.87
197.105 C13H13N2+ 1 197.1073 -11.8
199.0847 C12H11N2O+ 1 199.0866 -9.5
201.1011 C12H13N2O+ 1 201.1022 -5.57
202.1051 C11[13]CH13N2O+ 1 202.1061 -4.93
215.1177 C13H15N2O+ 1 215.1179 -0.77
231.1497 C14H19N2O+ 1 231.1492 2.27
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
115.0538 10628 247
116.0501 1716 39
117.0564 9060 210
117.0684 3984 92
118.0644 12152 282
119.0691 1800 41
120.0427 1168 27
120.0798 5524 128
122.0595 1080 25
123.0543 600 13
123.09 716 16
124.0752 2536 59
125.1074 340 7
127.054 964 22
128.0486 4104 95
128.0611 2768 64
129.0563 4412 102
129.0677 2556 59
130.0642 42916 999
131.0709 14320 333
132.0434 1324 30
132.0676 2268 52
132.0792 9036 210
133.0511 4616 107
133.0756 3540 82
134.0948 1360 31
135.0553 456 10
136.0745 500 11
138.0908 364 8
139.0855 4168 97
140.0483 2524 58
141.0563 996 23
141.0694 516 12
142.0641 3784 88
143.0719 17464 406
144.0793 14552 338
145.075 7900 183
146.0591 2248 52
146.0825 5460 127
146.0943 3804 88
147.0644 864 20
147.0904 2044 47
148.0757 412 9
148.1133 592 13
152.0469 320 7
154.0636 2104 48
155.0591 1828 42
156.0431 580 13
156.0647 1052 24
156.0798 6492 151
157.0514 1216 28
157.0769 1876 43
157.0872 3504 81
158.0594 1268 29
158.0829 2820 65
158.0942 4936 114
159.0651 892 20
159.0909 4472 104
160.074 856 19
160.0974 1424 33
161.1064 632 14
166.0634 576 13
167.0694 712 16
168.0819 420 9
169.0761 348 8
170.0589 1372 31
170.0958 600 13
171.0542 5464 127
171.0915 712 16
172.0582 912 21
172.0742 1800 41
172.097 956 22
172.1088 584 13
173.0704 2384 55
173.1059 2268 52
174.0771 2344 54
174.1068 348 8
181.0723 408 9
182.0816 364 8
183.0903 740 17
184.0734 848 19
185.0697 9700 225
186.0775 7864 183
187.0843 1804 41
187.1231 716 16
188.0903 456 10
188.1264 420 9
189.1009 4104 95
197.105 700 16
199.0847 948 22
201.1011 12144 282
202.1051 1912 44
215.1177 616 14
231.1497 924 21
//