ACCESSION: MSBNK-HBM4EU-HB001326
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 75%; 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 75% (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$CHROMATOGRAPHY: RETENTION_TIME 5.661 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 189.1022
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: splash10-0a4s-3900000000-f7e8ec7ac34c53dda23b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0177 C3H3O+ 1 55.0178 -3.32
55.054 C4H7+ 1 55.0542 -3.26
56.0493 C3H6N+ 1 56.0495 -3.89
58.0649 C3H8N+ 1 58.0651 -3.55
65.0384 C5H5+ 1 65.0386 -2.28
68.0494 C4H6N+ 1 68.0495 -1.79
69.0571 C4H7N+ 1 69.0573 -2.46
70.065 C4H8N+ 1 70.0651 -1.71
77.0386 C6H5+ 1 77.0386 -0.31
79.0542 C6H7+ 1 79.0542 -0.82
81.0447 C4H5N2+ 1 81.0447 -0.12
86.0599 C4H8NO+ 1 86.06 -1.47
91.0542 C7H7+ 1 91.0542 0.23
92.0495 C6H6N+ 1 92.0495 0.14
93.0336 C6H5O+ 1 93.0335 0.9
93.0573 C6H7N+ 1 93.0573 -0.06
94.0651 C6H8N+ 1 94.0651 0.24
95.0492 C6H7O+ 1 95.0491 1.01
95.0604 C5H7N2+ 1 95.0604 0.02
96.0444 C5H6NO+ 1 96.0444 0.54
96.0682 C5H8N2+ 1 96.0682 -0.15
98.06 C5H8NO+ 1 98.06 -0.03
103.0543 C8H7+ 1 103.0542 0.56
104.0495 C7H6N+ 1 104.0495 0.21
105.0335 C7H5O+ 1 105.0335 0.47
105.0447 C6H5N2+ 1 105.0447 0.22
105.0573 C7H7N+ 1 105.0573 -0.38
105.0699 C8H9+ 1 105.0699 0.68
106.0651 C7H8N+ 1 106.0651 -0.17
107.0601 C6H7N2+ 1 107.0604 -2.75
111.0553 C5H7N2O+ 1 111.0553 0.31
115.0543 C9H7+ 1 115.0542 0.49
117.0573 C8H7N+ 1 117.0573 -0.17
117.0699 C9H9+ 1 117.0699 -0.2
118.0651 C8H8N+ 1 118.0651 -0.15
119.0608 C7H7N2+ 1 119.0604 3.23
120.0442 C7H6NO+ 1 120.0444 -1.44
120.0808 C8H10N+ 1 120.0808 0.27
128.0489 C9H6N+ 1 128.0495 -4.17
129.0572 C9H7N+ 1 129.0573 -0.47
130.0652 C9H8N+ 1 130.0651 0.36
131.0604 C8H7N2+ 1 131.0604 -0.09
131.0729 C9H9N+ 1 131.073 -0.11
132.0682 C8H8N2+ 1 132.0682 0.27
132.0808 C9H10N+ 1 132.0808 0.02
133.0521 C8H7NO+ 1 133.0522 -0.59
133.076 C8H9N2+ 1 133.076 -0.18
134.0964 C9H12N+ 1 134.0964 -0.18
135.0549 C7H7N2O+ 1 135.0553 -2.8
143.0729 C10H9N+ 1 143.073 -0.36
144.0808 C10H10N+ 1 144.0808 0.39
145.0649 C10H9O+ 1 145.0648 0.42
145.076 C9H9N2+ 1 145.076 -0.23
145.0888 C10H11N+ 1 145.0886 1.54
146.0839 C9H10N2+ 1 146.0838 0.08
146.0964 C10H12N+ 1 146.0964 0.06
147.0917 C9H11N2+ 1 147.0917 -0.03
148.0758 C9H10NO+ 1 148.0757 0.62
149.071 C8H9N2O+ 1 149.0709 0.12
155.0605 C10H7N2+ 1 155.0604 0.89
157.0522 C10H7NO+ 1 157.0522 0.05
158.0598 C10H8NO+ 1 158.06 -1.5
159.055 C9H7N2O+ 1 159.0553 -1.76
159.0918 C10H11N2+ 1 159.0917 0.58
160.0995 C10H12N2+ 1 160.0995 -0.28
161.1073 C10H13N2+ 1 161.1073 0
162.0916 C10H12NO+ 1 162.0913 1.64
172.0756 C11H10NO+ 1 172.0757 -0.27
173.0709 C10H9N2O+ 1 173.0709 0.02
174.0788 C10H10N2O+ 1 174.0788 0.12
189.1023 C11H13N2O+ 1 189.1022 0.2
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
55.0177 33248.3 17
55.054 12455.2 6
56.0493 923416.2 489
58.0649 727426.1 385
65.0384 124088.6 65
68.0494 29879.2 15
69.0571 26646.1 14
70.065 37270.8 19
77.0386 180996.3 96
79.0542 31900.9 16
81.0447 78091.5 41
86.0599 24621.4 13
91.0542 182665.4 96
92.0495 63721.1 33
93.0336 43616.6 23
93.0573 16064.3 8
94.0651 40430.3 21
95.0492 36148.7 19
95.0604 98708.1 52
96.0444 62554.6 33
96.0682 423528.3 224
98.06 194787.1 103
103.0543 78110.8 41
104.0495 1021939.6 542
105.0335 48615.6 25
105.0447 73746.6 39
105.0573 40681.8 21
105.0699 59726.8 31
106.0651 736838.6 390
107.0601 8932.9 4
111.0553 27827.6 14
115.0543 59159.2 31
117.0573 109511 58
117.0699 280033.8 148
118.0651 415164.9 220
119.0608 8694.5 4
120.0442 17644.1 9
120.0808 313558.2 166
128.0489 7778.1 4
129.0572 36949.9 19
130.0652 436709.6 231
131.0604 84800.3 44
131.0729 477243.8 253
132.0682 63982.2 33
132.0808 222165 117
133.0521 66939.8 35
133.076 42248.6 22
134.0964 61856.3 32
135.0549 8657.2 4
143.0729 25633.7 13
144.0808 423191 224
145.0649 204881.5 108
145.076 126633.6 67
145.0888 22333.8 11
146.0839 431932.9 229
146.0964 86185.2 45
147.0917 786586.7 417
148.0758 42118.3 22
149.071 66975.5 35
155.0605 11863.6 6
157.0522 77485.7 41
158.0598 21153.9 11
159.055 17494.5 9
159.0918 28859 15
160.0995 27231.5 14
161.1073 315664.2 167
162.0916 9392.8 4
172.0756 64439.2 34
173.0709 19955.1 10
174.0788 379590.4 201
189.1023 1882934.4 999
//
