ACCESSION: MSBNK-HBM4EU-HB001332
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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.575 min
AC$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: splash10-007k-0900000000-beb34c04559152ee3f14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0492 C3H6N+ 1 56.0495 -4.94
58.065 C3H8N+ 1 58.0651 -2.82
70.0649 C4H8N+ 1 70.0651 -3.46
81.0448 C4H5N2+ 1 81.0447 1.25
91.0543 C7H7+ 1 91.0542 1.1
95.0607 C5H7N2+ 1 95.0604 3.72
96.0445 C5H6NO+ 1 96.0444 0.88
96.0682 C5H8N2+ 1 96.0682 0.18
98.0601 C5H8NO+ 1 98.06 1.02
103.0543 C8H7+ 1 103.0542 0.69
104.0496 C7H6N+ 1 104.0495 0.87
105.0337 C7H5O+ 1 105.0335 1.79
105.07 C8H9+ 1 105.0699 1.05
106.0651 C7H8N+ 1 106.0651 0.22
111.0555 C5H7N2O+ 1 111.0553 1.58
115.0542 C9H7+ 1 115.0542 -0.58
117.0574 C8H7N+ 1 117.0573 0.93
117.07 C9H9+ 1 117.0699 0.9
118.0652 C8H8N+ 1 118.0651 0.74
119.0605 C7H7N2+ 1 119.0604 0.65
120.0808 C8H10N+ 1 120.0808 0.56
128.0626 C10H8+ 1 128.0621 4.16
129.0701 C10H9+ 1 129.0699 1.63
130.0652 C9H8N+ 1 130.0651 0.69
131.073 C9H9N+ 1 131.073 0.33
132.0808 C9H10N+ 1 132.0808 0.2
133.0523 C8H7NO+ 1 133.0522 0.48
133.076 C8H9N2+ 1 133.076 -0.02
134.0967 C9H12N+ 1 134.0964 2.11
135.0553 C7H7N2O+ 1 135.0553 0.37
144.0809 C10H10N+ 1 144.0808 0.8
145.0648 C10H9O+ 1 145.0648 0.31
145.0886 C10H11N+ 1 145.0886 -0.15
146.0839 C9H10N2+ 1 146.0838 0.5
146.0965 C10H12N+ 1 146.0964 0.17
147.0917 C9H11N2+ 1 147.0917 0.09
148.0757 C9H10NO+ 1 148.0757 0.13
149.0709 C8H9N2O+ 1 149.0709 0.05
154.0652 C11H8N+ 1 154.0651 0.43
157.0519 C10H7NO+ 1 157.0522 -1.72
158.06 C10H8NO+ 1 158.06 -0.44
159.0916 C10H11N2+ 1 159.0917 -0.66
160.0998 C10H12N2+ 1 160.0995 1.83
161.1074 C10H13N2+ 1 161.1073 0.41
162.0913 C10H12NO+ 1 162.0913 -0.02
171.092 C11H11N2+ 1 171.0917 1.73
172.0758 C11H10NO+ 1 172.0757 0.53
174.0788 C10H10N2O+ 1 174.0788 0.31
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
56.0492 20029.8 14
58.065 34853 25
70.0649 7329 5
81.0448 6184.4 4
91.0543 38350 27
95.0607 9065.7 6
96.0445 31753.3 22
96.0682 45724.6 33
98.0601 13853 10
103.0543 23589.6 17
104.0496 95425.8 69
105.0337 17387.7 12
105.07 28936.9 20
106.0651 26938.9 19
111.0555 44851.4 32
115.0542 9933.8 7
117.0574 48260.2 34
117.07 53302.9 38
118.0652 323195.6 233
119.0605 12319.6 8
120.0808 359673.6 260
128.0626 9601.4 6
129.0701 33172.2 24
130.0652 464092.4 335
131.073 1380700.4 999
132.0808 320059.2 231
133.0523 27453.5 19
133.076 153814.4 111
134.0967 32833.9 23
135.0553 67809.5 49
144.0809 1157408.6 837
145.0648 123157 89
145.0886 29992.1 21
146.0839 858547.3 621
146.0965 676058.7 489
147.0917 866742.1 627
148.0757 178065.9 128
149.0709 32709.2 23
154.0652 15158 10
157.0519 14131.8 10
158.06 76243.1 55
159.0916 18410.8 13
160.0998 34641.6 25
161.1074 1182490.5 855
162.0913 64994.1 47
171.092 23106.7 16
172.0758 513312.8 371
174.0788 487028.1 352
//
