ACCESSION: MSBNK-HBM4EU-HB001338
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 115%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
CH$NAME: Antipyrine
CH$NAME: 1,5-dimethyl-2-phenylpyrazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H12N2O
CH$EXACT_MASS: 188.0950
CH$SMILES: CC1=CC(=O)N(N1C)C2=CC=CC=C2
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$LINK: CHEMSPIDER
2121
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 115% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.710 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 189.1023
MS$FOCUSED_ION: PRECURSOR_M/Z 189.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1
PK$SPLASH: splash10-0a4i-8900000000-7aad0001ea98f9165971
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0336 C3H4N+ 1 54.0338 -4.35
55.0176 C3H3O+ 1 55.0178 -4.19
56.0492 C3H6N+ 1 56.0495 -4.97
58.0649 C3H8N+ 1 58.0651 -4.45
65.0384 C5H5+ 1 65.0386 -2.85
67.0176 C4H3O+ 1 67.0178 -4.11
68.0493 C4H6N+ 1 68.0495 -2.56
69.0572 C4H7N+ 1 69.0573 -1.31
70.0651 C4H8N+ 1 70.0651 -0.86
77.0385 C6H5+ 1 77.0386 -0.7
78.0463 C6H6+ 1 78.0464 -0.93
79.0542 C6H7+ 1 79.0542 -0.48
80.0494 C5H6N+ 1 80.0495 -0.68
81.0447 C4H5N2+ 1 81.0447 -0.41
82.0288 C4H4NO+ 1 82.0287 1.18
83.0605 C4H7N2+ 1 83.0604 0.94
89.0382 C7H5+ 1 89.0386 -3.69
90.0463 C7H6+ 1 90.0464 -1.14
91.0542 C7H7+ 1 91.0542 0.01
92.0495 C6H6N+ 1 92.0495 0.03
93.0573 C6H7N+ 1 93.0573 -0.15
93.0698 C7H9+ 1 93.0699 -1.33
94.0652 C6H8N+ 1 94.0651 0.41
95.0491 C6H7O+ 1 95.0491 -0.1
95.0604 C5H7N2+ 1 95.0604 0.11
96.0442 C5H6NO+ 1 96.0444 -1.5
96.0682 C5H8N2+ 1 96.0682 -0.37
98.06 C5H8NO+ 1 98.06 -0.23
102.0464 C8H6+ 1 102.0464 0
103.0542 C8H7+ 1 103.0542 0
104.0495 C7H6N+ 1 104.0495 0.1
105.0447 C6H5N2+ 1 105.0447 -0.01
105.0572 C7H7N+ 1 105.0573 -0.84
106.0651 C7H8N+ 1 106.0651 -0.17
107.0604 C6H7N2+ 1 107.0604 0.24
113.0711 C5H9N2O+ 1 113.0709 1.27
115.0542 C9H7+ 1 115.0542 -0.11
116.0493 C8H6N+ 1 116.0495 -1.45
116.0618 C9H8+ 1 116.0621 -1.8
117.0573 C8H7N+ 1 117.0573 0.09
117.0699 C9H9+ 1 117.0699 0.06
118.0651 C8H8N+ 1 118.0651 -0.03
119.0601 C7H7N2+ 1 119.0604 -1.98
119.0729 C8H9N+ 1 119.073 -0.4
120.0808 C8H10N+ 1 120.0808 -0.13
128.0494 C9H6N+ 1 128.0495 -0.24
129.0573 C9H7N+ 1 129.0573 -0.25
129.0703 C10H9+ 1 129.0699 3.04
130.0651 C9H8N+ 1 130.0651 -0.02
131.0604 C8H7N2+ 1 131.0604 -0.11
131.0729 C9H9N+ 1 131.073 -0.25
132.0446 C8H6NO+ 1 132.0444 1.67
132.0682 C8H8N2+ 1 132.0682 -0.22
132.0807 C9H10N+ 1 132.0808 -0.82
133.0522 C8H7NO+ 1 133.0522 -0.29
133.0757 C8H9N2+ 1 133.076 -2.28
134.0474 C7H6N2O+ 1 134.0475 -0.83
134.0967 C9H12N+ 1 134.0964 1.82
143.073 C10H9N+ 1 143.073 0.25
144.0809 C10H10N+ 1 144.0808 0.78
145.076 C9H9N2+ 1 145.076 0.06
146.0596 C9H8NO+ 1 146.06 -3.24
146.0839 C9H10N2+ 1 146.0838 0.37
146.0964 C10H12N+ 1 146.0964 -0.38
147.0917 C9H11N2+ 1 147.0917 0.27
155.0602 C10H7N2+ 1 155.0604 -0.91
157.0527 C10H7NO+ 1 157.0522 3.33
159.0553 C9H7N2O+ 1 159.0553 -0.24
159.0912 C10H11N2+ 1 159.0917 -2.89
173.0708 C10H9N2O+ 1 173.0709 -0.7
174.0787 C10H10N2O+ 1 174.0788 -0.33
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
54.0336 17303.2 15
55.0176 20039 17
56.0492 1134698.5 999
58.0649 330938.8 291
65.0384 237398.8 209
67.0176 9274.1 8
68.0493 28138 24
69.0572 41485.2 36
70.0651 7363.6 6
77.0385 792842.5 698
78.0463 41752.3 36
79.0542 160742.7 141
80.0494 15285.9 13
81.0447 90346.1 79
82.0288 10965.2 9
83.0605 11991.4 10
89.0382 7319.9 6
90.0463 15404.6 13
91.0542 219321.9 193
92.0495 63870.1 56
93.0573 42071.3 37
93.0698 7587 6
94.0652 42202.5 37
95.0491 176845.2 155
95.0604 88609.9 78
96.0442 7511.8 6
96.0682 64045.8 56
98.06 124837 109
102.0464 31336.9 27
103.0542 175155.2 154
104.0495 476692.8 419
105.0447 521633.4 459
105.0572 27044.6 23
106.0651 654377.2 576
107.0604 9549.5 8
113.0711 5874.5 5
115.0542 192254.9 169
116.0493 11612.5 10
116.0618 19195.7 16
117.0573 142948.4 125
117.0699 131770.3 116
118.0651 153945.3 135
119.0601 11632.6 10
119.0729 17038.6 15
120.0808 81966.4 72
128.0494 31270.7 27
129.0573 85597.1 75
129.0703 5118.4 4
130.0651 318361.3 280
131.0604 197613.7 173
131.0729 88626.4 78
132.0446 13006.6 11
132.0682 128844.7 113
132.0807 32689.1 28
133.0522 30342.5 26
133.0757 10953.7 9
134.0474 9068.8 7
134.0967 11577.4 10
143.073 17443.5 15
144.0809 66819.3 58
145.076 162593.1 143
146.0596 10931.4 9
146.0839 46072 40
146.0964 6883 6
147.0917 95820.4 84
155.0602 12793.9 11
157.0527 9200 8
159.0553 10491.3 9
159.0912 12611.1 11
173.0708 24915.6 21
174.0787 13619 11
//
