ACCESSION: MSBNK-HBM4EU-HB001331
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 100%; 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 100% (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$CHROMATOGRAPHY: RETENTION_TIME 5.575 min
AC$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-6900000000-c7e39d7f6058f2ca48d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0177 C3H3O+ 1 55.0178 -3.43
56.0492 C3H6N+ 1 56.0495 -4.26
58.0649 C3H8N+ 1 58.0651 -3.81
65.0384 C5H5+ 1 65.0386 -2.37
68.0494 C4H6N+ 1 68.0495 -1.71
69.0573 C4H7N+ 1 69.0573 -0.72
70.0651 C4H8N+ 1 70.0651 -0.95
77.0385 C6H5+ 1 77.0386 -0.51
78.0465 C6H6+ 1 78.0464 1.5
79.0542 C6H7+ 1 79.0542 -0.02
81.0447 C4H5N2+ 1 81.0447 -0.26
83.0606 C4H7N2+ 1 83.0604 3.02
91.0543 C7H7+ 1 91.0542 0.26
92.0495 C6H6N+ 1 92.0495 0.1
93.0573 C6H7N+ 1 93.0573 -0.4
94.0652 C6H8N+ 1 94.0651 0.48
95.0492 C6H7O+ 1 95.0491 0.62
95.0604 C5H7N2+ 1 95.0604 0.02
96.0448 C5H6NO+ 1 96.0444 3.82
96.0682 C5H8N2+ 1 96.0682 0.11
98.0601 C5H8NO+ 1 98.06 0.16
102.0463 C8H6+ 1 102.0464 -1.25
103.0542 C8H7+ 1 103.0542 0.1
104.0495 C7H6N+ 1 104.0495 0.43
105.0334 C7H5O+ 1 105.0335 -1.12
105.0447 C6H5N2+ 1 105.0447 0.02
105.0573 C7H7N+ 1 105.0573 -0.01
105.0699 C8H9+ 1 105.0699 0.47
106.0651 C7H8N+ 1 106.0651 0.07
107.0603 C6H7N2+ 1 107.0604 -0.38
115.0542 C9H7+ 1 115.0542 0.08
117.0574 C8H7N+ 1 117.0573 0.47
117.0699 C9H9+ 1 117.0699 0.19
118.0651 C8H8N+ 1 118.0651 0.03
119.073 C8H9N+ 1 119.073 0.82
120.0808 C8H10N+ 1 120.0808 0.3
128.0496 C9H6N+ 1 128.0495 1.08
129.0573 C9H7N+ 1 129.0573 0.23
130.0652 C9H8N+ 1 130.0651 0.23
131.0603 C8H7N2+ 1 131.0604 -0.35
131.0729 C9H9N+ 1 131.073 -0.14
132.0445 C8H6NO+ 1 132.0444 0.61
132.0682 C8H8N2+ 1 132.0682 0.1
132.0807 C9H10N+ 1 132.0808 -0.49
133.0523 C8H7NO+ 1 133.0522 0.37
133.0763 C8H9N2+ 1 133.076 2.16
134.0476 C7H6N2O+ 1 134.0475 0.72
134.0967 C9H12N+ 1 134.0964 2.11
143.073 C10H9N+ 1 143.073 0.06
144.0808 C10H10N+ 1 144.0808 0.27
145.0647 C10H9O+ 1 145.0648 -0.63
145.076 C9H9N2+ 1 145.076 -0.23
146.0604 C9H8NO+ 1 146.06 2.21
146.0839 C9H10N2+ 1 146.0838 0.5
147.0917 C9H11N2+ 1 147.0917 0.09
149.0707 C8H9N2O+ 1 149.0709 -1.48
157.0522 C10H7NO+ 1 157.0522 0.22
159.0553 C9H7N2O+ 1 159.0553 -0.13
159.0919 C10H11N2+ 1 159.0917 1.64
161.1079 C10H13N2+ 1 161.1073 3.53
172.0758 C11H10NO+ 1 172.0757 0.79
173.0708 C10H9N2O+ 1 173.0709 -0.67
174.0787 C10H10N2O+ 1 174.0788 -0.56
189.1021 C11H13N2O+ 1 189.1022 -0.89
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
55.0177 38279.6 24
56.0492 1542952.5 999
58.0649 637786.3 412
65.0384 289040.4 187
68.0494 36323 23
69.0573 56782.3 36
70.0651 25187.8 16
77.0385 772844.3 500
78.0465 25975.1 16
79.0542 150990.3 97
81.0447 117114.2 75
83.0606 12062.5 7
91.0543 266349.9 172
92.0495 88651.8 57
93.0573 36813.9 23
94.0652 57695.7 37
95.0492 153847.6 99
95.0604 167724.2 108
96.0448 14194.1 9
96.0682 195804.3 126
98.0601 249933.5 161
102.0463 16773.8 10
103.0542 209846.5 135
104.0495 952548.8 616
105.0334 33631.3 21
105.0447 456329 295
105.0573 65715.1 42
105.0699 54212.8 35
106.0651 1151197.2 745
107.0603 23196.2 15
115.0542 202925.1 131
117.0574 170999.1 110
117.0699 289852.9 187
118.0651 316349.6 204
119.073 24102.1 15
120.0808 191247.8 123
128.0496 44098.5 28
129.0573 120980.9 78
130.0652 503600.8 326
131.0603 222007.3 143
131.0729 240052 155
132.0445 17763.5 11
132.0682 149477.2 96
132.0807 94265.1 61
133.0523 68862.2 44
133.0763 25501.1 16
134.0476 20730.2 13
134.0967 24428.7 15
143.073 40962.6 26
144.0808 156497.2 101
145.0647 44329.7 28
145.076 221866.6 143
146.0604 13318.9 8
146.0839 158523 102
147.0917 349677.5 226
149.0707 13661.7 8
157.0522 32678.3 21
159.0553 31658.1 20
159.0919 19811.2 12
161.1079 24062.6 15
172.0758 20640.6 13
173.0708 40249.4 26
174.0787 86359.4 55
189.1021 103647.9 67
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