ACCESSION: MSBNK-Athens_Univ-AU227306
RECORD_TITLE: Antipyrine; LC-ESI-QTOF; MS2; CE: Ramp 17.6-26.4 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 17.6-26.4 eV
AC$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 4.693 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$FOCUSED_ION: BASE_PEAK 189.1018
MS$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: splash10-001s-0900000000-b063568429647c26a016
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0533 C9H7+ 1 115.0542 -7.76
116.0581 C8[13]CH7+ 1 116.0581 -0.24
117.0567 C8H7N+ 1 117.0573 -4.89
117.069 C9H9+ 1 117.0699 -7.57
118.0641 C8H8N+ 1 118.0651 -8.43
119.0688 C7[13]CH8N+ 1 119.069 -2.15
120.0797 C8H10N+ 1 120.0808 -9
121.0829 C7[13]CH10N+ 1 121.0847 -14.89
128.0483 C9H6N+ 1 128.0495 -9.11
128.06 C10H8+ 1 128.0621 -15.74
129.0563 C9H7N+ 1 129.0573 -8.11
130.0642 C9H8N+ 1 130.0651 -6.79
131.0594 C8H7N2+ 1 131.0604 -7.5
131.0713 C9H9N+ 1 131.073 -12.33
132.0439 C8H6NO+ 1 132.0444 -3.5
132.0672 C8H8N2+ 1 132.0682 -7.82
132.0787 C9H10N+ 1 132.0808 -15.34
133.0511 C8H7NO+ 1 133.0522 -8.65
133.0746 C8H9N2+ 1 133.076 -10.4
134.0469 C7H6N2O+ 1 134.0475 -4.48
134.0559 C7[13]CH7NO+ 1 134.0561 -1.84
134.0951 C9H12N+ 1 134.0964 -9.94
135.0548 C7H7N2O+ 1 135.0553 -3.71
142.0636 C10H8N+ 1 142.0651 -10.42
143.0715 C10H9N+ 1 143.073 -9.81
144.0796 C10H10N+ 1 144.0808 -7.99
145.0635 C10H9O+ 1 145.0648 -8.67
145.0748 C9H9N2+ 1 145.076 -8.37
146.0597 C9H8NO+ 1 146.06 -2.61
146.0825 C9H10N2+ 1 146.0838 -9.5
147.0905 C9H11N2+ 1 147.0917 -8.06
148.0745 C9H10NO+ 1 148.0757 -7.89
148.0933 C8[13]CH11N2+ 1 148.0956 -15.41
149.07 C8H9N2O+ 1 149.0709 -6.46
155.0591 C10H7N2+ 1 155.0604 -8.44
156.0654 C10H8N2+ 1 156.0682 -17.89
157.0506 C10H7NO+ 1 157.0522 -10.1
158.0576 C10H8NO+ 1 158.06 -15.27
159.054 C9H7N2O+ 1 159.0553 -8.36
159.0907 C10H11N2+ 1 159.0917 -6.17
160.0978 C10H12N2+ 1 160.0995 -10.63
161.1062 C10H13N2+ 1 161.1073 -6.95
162.1087 C9[13]CH13N2+ 1 162.1112 -15.54
171.0899 C11H11N2+ 1 171.0917 -10.27
172.075 C11H10NO+ 1 172.0757 -3.95
173.0698 C10H9N2O+ 1 173.0709 -6.67
174.0776 C10H10N2O+ 1 174.0788 -6.92
175.0811 C9[13]CH10N2O+ 1 175.0827 -9.11
189.1014 C11H13N2O+ 1 189.1022 -4.53
190.1042 C10[13]CH13N2O+ 1 190.1061 -10.24
191.1067 C9[13]C2H13N2O+ 1 191.1095 -14.59
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
115.0533 18772 91
116.0581 2432 11
117.0567 15876 77
117.069 15720 76
118.0641 24464 118
119.0688 2984 14
120.0797 21396 103
121.0829 2180 10
128.0483 4688 22
128.06 1948 9
129.0563 14716 71
130.0642 92480 449
131.0594 39144 190
131.0713 57468 279
132.0439 3388 16
132.0672 26068 126
132.0787 27464 133
133.0511 15192 73
133.0746 7920 38
134.0469 3168 15
134.0559 2168 10
134.0951 7328 35
135.0548 1772 8
142.0636 1384 6
143.0715 9112 44
144.0796 60012 291
145.0635 19960 97
145.0748 36560 177
146.0597 3044 14
146.0825 55804 271
147.0905 102516 498
148.0745 4004 19
148.0933 9924 48
149.07 8616 41
155.0591 2604 12
156.0654 1536 7
157.0506 12696 61
158.0576 3624 17
159.054 6576 31
159.0907 5572 27
160.0978 4072 19
161.1062 25340 123
162.1087 2808 13
171.0899 1240 6
172.075 9804 47
173.0698 10028 48
174.0776 53684 260
175.0811 5576 27
189.1014 205540 999
190.1042 21336 103
191.1067 1836 8
//