ACCESSION: MSBNK-HBM4EU-HB001340
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 125%; 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 125% (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-9800000000-65d36b5d9beaedd84322
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0336 C3H4N+ 1 54.0338 -4
55.0176 C3H3O+ 1 55.0178 -4.67
55.0414 C3H5N+ 1 55.0417 -4.63
56.0492 C3H6N+ 1 56.0495 -4.63
58.0649 C3H8N+ 1 58.0651 -4.06
65.0384 C5H5+ 1 65.0386 -2.61
67.0178 C4H3O+ 1 67.0178 -1.15
68.0493 C4H6N+ 1 68.0495 -2.11
69.0572 C4H7N+ 1 69.0573 -2.08
77.0385 C6H5+ 1 77.0386 -0.41
78.0464 C6H6+ 1 78.0464 -0.44
79.0542 C6H7+ 1 79.0542 -0.39
80.0494 C5H6N+ 1 80.0495 -1.35
81.0448 C4H5N2+ 1 81.0447 0.43
82.0287 C4H4NO+ 1 82.0287 -0.31
83.0606 C4H7N2+ 1 83.0604 2.96
89.0386 C7H5+ 1 89.0386 0.08
90.0464 C7H6+ 1 90.0464 0.22
91.0543 C7H7+ 1 91.0542 0.35
92.0496 C6H6N+ 1 92.0495 0.94
93.0574 C6H7N+ 1 93.0573 0.59
93.0699 C7H9+ 1 93.0699 0.06
94.0651 C6H8N+ 1 94.0651 0.09
95.0492 C6H7O+ 1 95.0491 0.3
95.0604 C5H7N2+ 1 95.0604 0.03
96.0445 C5H6NO+ 1 96.0444 1.52
96.0682 C5H8N2+ 1 96.0682 0.19
98.0601 C5H8NO+ 1 98.06 0.39
102.0464 C8H6+ 1 102.0464 0.23
103.0543 C8H7+ 1 103.0542 0.37
104.0495 C7H6N+ 1 104.0495 0.54
105.0448 C6H5N2+ 1 105.0447 0.35
106.0651 C7H8N+ 1 106.0651 0.05
107.0604 C6H7N2+ 1 107.0604 0.17
115.0543 C9H7+ 1 115.0542 0.42
116.0495 C8H6N+ 1 116.0495 0.2
116.062 C9H8+ 1 116.0621 -0.09
117.0574 C8H7N+ 1 117.0573 0.48
117.0699 C9H9+ 1 117.0699 0.13
118.0652 C8H8N+ 1 118.0651 0.29
119.0605 C7H7N2+ 1 119.0604 1.1
119.0731 C8H9N+ 1 119.073 1.26
120.0808 C8H10N+ 1 120.0808 0.25
128.0496 C9H6N+ 1 128.0495 0.59
129.0573 C9H7N+ 1 129.0573 -0.25
130.0652 C9H8N+ 1 130.0651 0.57
131.0604 C8H7N2+ 1 131.0604 0.12
131.073 C9H9N+ 1 131.073 0.1
132.0443 C8H6NO+ 1 132.0444 -0.99
132.0682 C8H8N2+ 1 132.0682 0.24
132.0808 C9H10N+ 1 132.0808 0.45
133.0519 C8H7NO+ 1 133.0522 -2.01
134.0475 C7H6N2O+ 1 134.0475 0.54
143.073 C10H9N+ 1 143.073 0.68
144.0809 C10H10N+ 1 144.0808 0.57
145.076 C9H9N2+ 1 145.076 0.17
146.06 C9H8NO+ 1 146.06 -0.11
146.0837 C9H10N2+ 1 146.0838 -1.3
147.0917 C9H11N2+ 1 147.0917 0.06
155.0608 C10H7N2+ 1 155.0604 2.44
157.0522 C10H7NO+ 1 157.0522 0.12
159.0556 C9H7N2O+ 1 159.0553 1.97
159.0912 C10H11N2+ 1 159.0917 -2.89
173.0709 C10H9N2O+ 1 173.0709 0
174.0785 C10H10N2O+ 1 174.0788 -1.56
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
54.0336 11931.9 13
55.0176 15395 16
55.0414 11499.3 12
56.0492 907054.6 999
58.0649 217167.7 239
65.0384 192534.9 212
67.0178 6233 6
68.0493 17625.6 19
69.0572 17919.3 19
77.0385 737264.2 811
78.0464 57464.7 63
79.0542 138767.5 152
80.0494 15809 17
81.0448 53885.6 59
82.0287 11791.7 12
83.0606 6827 7
89.0386 10803.7 11
90.0464 23141.5 25
91.0543 193308 212
92.0496 43998.4 48
93.0574 34136.1 37
93.0699 3960.6 4
94.0651 30254.8 33
95.0492 172405.2 189
95.0604 60712 66
96.0445 7942.8 8
96.0682 24164.6 26
98.0601 75470.6 83
102.0464 36696.9 40
103.0543 128398.8 141
104.0495 326594.3 359
105.0448 507304.3 558
106.0651 397690.5 438
107.0604 6930.6 7
115.0543 172144 189
116.0495 12021.6 13
116.062 12506.2 13
117.0574 103191.3 113
117.0699 68458.5 75
118.0652 101949.8 112
119.0605 7107.2 7
119.0731 8107.1 8
120.0808 35446.1 39
128.0496 34366.5 37
129.0573 54392.2 59
130.0652 228347.1 251
131.0604 179409.6 197
131.073 41070.5 45
132.0443 11084.8 12
132.0682 90437.5 99
132.0808 15594.7 17
133.0519 16452.3 18
134.0475 9033.6 9
143.073 16780.4 18
144.0809 38700.2 42
145.076 104184.6 114
146.06 11969.8 13
146.0837 18488.3 20
147.0917 43069 47
155.0608 7689.2 8
157.0522 5484 6
159.0556 6443.1 7
159.0912 5881 6
173.0709 10884 11
174.0785 5139.2 5
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