ACCESSION: MSBNK-Athens_Univ-AU227304
RECORD_TITLE: Antipyrine; 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 2273
CH$NAME: Antipyrine
CH$NAME: 1,5-dimethyl-2-phenylpyrazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H12N2O
CH$EXACT_MASS: 188.0949630
CH$SMILES: Cc1cc(=O)n(n1C)c2ccccc2
CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
CH$LINK: CAS
60-80-0
CH$LINK: CHEBI
31225
CH$LINK: KEGG
D01776
CH$LINK: PUBCHEM
CID:2206
CH$LINK: INCHIKEY
VEQOALNAAJBPNY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2121
CH$LINK: COMPTOX
DTXSID6021117
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 4.701 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$FOCUSED_ION: BASE_PEAK 189.1022
MS$FOCUSED_ION: PRECURSOR_M/Z 189.1022
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: splash10-001j-0900000000-5176edc23114937f04ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0538 C9H7+ 1 115.0542 -3.62
116.0585 C8[13]CH7+ 1 116.0581 3.53
117.0563 C8H7N+ 1 117.0573 -8.52
117.0689 C9H9+ 1 117.0699 -7.99
118.0644 C8H8N+ 1 118.0651 -6
119.0604 C7H7N2+ 1 119.0604 0.24
119.0702 C7[13]CH8N+ 1 119.069 9.6
120.08 C8H10N+ 1 120.0808 -6.28
126.0449 C10H6+ 1 126.0464 -11.69
127.0527 C10H7+ 1 127.0542 -12.4
128.0484 C9H6N+ 1 128.0495 -8.71
128.061 C10H8+ 1 128.0621 -8.21
129.0565 C9H7N+ 1 129.0573 -6.38
130.064 C9H8N+ 1 130.0651 -8.44
131.0596 C8H7N2+ 1 131.0604 -6.19
132.0439 C8H6NO+ 1 132.0444 -3.39
132.0671 C8H8N2+ 1 132.0682 -8.2
132.0777 C9H10N+ 1 132.0808 -23.6
133.0508 C8H7NO+ 1 133.0522 -10.44
133.0734 C7[13]CH8N2+ 1 133.0721 9.79
134.0472 C7H6N2O+ 1 134.0475 -2.02
134.0955 C9H12N+ 1 134.0964 -7.19
142.0639 C10H8N+ 1 142.0651 -8.44
143.0718 C10H9N+ 1 143.073 -8.26
144.0794 C10H10N+ 1 144.0808 -9.45
145.0747 C9H9N2+ 1 145.076 -9.15
146.0589 C9H8NO+ 1 146.06 -7.62
146.0821 C9H10N2+ 1 146.0838 -11.77
147.0903 C9H11N2+ 1 147.0917 -9.18
148.0753 C9H10NO+ 1 148.0757 -2.49
148.0942 C8[13]CH11N2+ 1 148.0956 -9
149.0696 C8H9N2O+ 1 149.0709 -8.65
155.0591 C10H7N2+ 1 155.0604 -7.99
156.0434 C10H6NO+ 1 156.0444 -6.65
156.0643 C10H8N2+ 1 156.0682 -25
157.0513 C10H7NO+ 1 157.0522 -5.82
157.0757 C10H9N2+ 1 157.076 -1.77
158.0467 C9H6N2O+ 1 158.0475 -5.01
158.0578 C10H8NO+ 1 158.06 -14.32
159.0535 C9H7N2O+ 1 159.0553 -11.54
159.0908 C10H11N2+ 1 159.0917 -5.81
160.0741 C10H10NO+ 1 160.0757 -10.08
160.0971 C10H12N2+ 1 160.0995 -15.12
161.1065 C10H13N2+ 1 161.1073 -5.19
171.0559 C10H7N2O+ 1 171.0553 3.85
171.0913 C11H11N2+ 1 171.0917 -2.36
172.0745 C11H10NO+ 1 172.0757 -6.91
173.07 C10H9N2O+ 1 173.0709 -5.7
174.0772 C10H10N2O+ 1 174.0788 -9
175.0807 C9[13]CH10N2O+ 1 175.0827 -11.11
189.1012 C11H13N2O+ 1 189.1022 -5.46
190.1038 C10[13]CH13N2O+ 1 190.1061 -12.23
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
115.0538 17496 341
116.0585 1844 35
117.0563 10900 212
117.0689 5792 113
118.0644 11256 219
119.0604 1748 34
119.0702 1344 26
120.08 6656 129
126.0449 316 6
127.0527 868 16
128.0484 7752 151
128.061 1444 28
129.0565 10644 207
130.064 51180 999
131.0596 39752 775
132.0439 2744 53
132.0671 22944 447
132.0777 6032 117
133.0508 5224 101
133.0734 2632 51
134.0472 2556 49
134.0955 1716 33
142.0639 1048 20
143.0718 5520 107
144.0794 14228 277
145.0747 27712 540
146.0589 3172 61
146.0821 12216 238
147.0903 20584 401
148.0753 524 10
148.0942 2948 57
149.0696 1408 27
155.0591 2280 44
156.0434 1240 24
156.0643 688 13
157.0513 2648 51
157.0757 380 7
158.0467 1284 25
158.0578 1308 25
159.0535 3552 69
159.0908 3180 62
160.0741 356 6
160.0971 1040 20
161.1065 1188 23
171.0559 316 6
171.0913 888 17
172.0745 628 12
173.07 4856 94
174.0772 6328 123
175.0807 1172 22
189.1012 6012 117
190.1038 892 17
//
