ACCESSION: MSBNK-HBM4EU-HB001344
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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 5.578 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 189.1024
MS$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$SPLASH: splash10-007k-0900000000-6558268b1063516f1cce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.7
  58.0649 C3H8N+ 1 58.0651 -4.44
  91.0542 C7H7+ 1 91.0542 -0.2
  96.0444 C5H6NO+ 1 96.0444 0.48
  96.0682 C5H8N2+ 1 96.0682 0.26
  103.0543 C8H7+ 1 103.0542 0.93
  104.0495 C7H6N+ 1 104.0495 0.07
  105.0699 C8H9+ 1 105.0699 -0.04
  106.0652 C7H8N+ 1 106.0651 0.57
  111.0552 C5H7N2O+ 1 111.0553 -0.89
  117.0574 C8H7N+ 1 117.0573 0.45
  117.07 C9H9+ 1 117.0699 0.68
  118.0652 C8H8N+ 1 118.0651 0.26
  120.0808 C8H10N+ 1 120.0808 0.4
  129.0699 C10H9+ 1 129.0699 -0.03
  130.0652 C9H8N+ 1 130.0651 0.34
  131.0729 C9H9N+ 1 131.073 -0.01
  132.0808 C9H10N+ 1 132.0808 0.33
  133.0522 C8H7NO+ 1 133.0522 0.16
  133.076 C8H9N2+ 1 133.076 -0.23
  134.0965 C9H12N+ 1 134.0964 0.43
  135.0553 C7H7N2O+ 1 135.0553 -0.17
  144.0808 C10H10N+ 1 144.0808 0.48
  145.0649 C10H9O+ 1 145.0648 0.94
  145.0889 C10H11N+ 1 145.0886 2.27
  146.0839 C9H10N2+ 1 146.0838 0.07
  146.0964 C10H12N+ 1 146.0964 -0.05
  147.0917 C9H11N2+ 1 147.0917 -0.03
  148.0757 C9H10NO+ 1 148.0757 -0.1
  149.0709 C8H9N2O+ 1 149.0709 -0.18
  158.06 C10H8NO+ 1 158.06 -0.12
  159.0916 C10H11N2+ 1 159.0917 -0.52
  160.0994 C10H12N2+ 1 160.0995 -0.7
  161.1073 C10H13N2+ 1 161.1073 0.08
  162.0914 C10H12NO+ 1 162.0913 0.5
  171.0915 C11H11N2+ 1 171.0917 -0.95
  172.0757 C11H10NO+ 1 172.0757 0
  174.0788 C10H10N2O+ 1 174.0788 -0.03
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  56.0492 11489.4 16
  58.0649 15029.2 21
  91.0542 18285.6 26
  96.0444 18231.1 26
  96.0682 24357.7 34
  103.0543 8995 12
  104.0495 47918.1 68
  105.0699 19378 27
  106.0652 12642.2 18
  111.0552 21941.6 31
  117.0574 23064.6 32
  117.07 26418.2 37
  118.0652 146375.7 208
  120.0808 175658.8 250
  129.0699 20033.4 28
  130.0652 252661.2 360
  131.0729 700079.8 999
  132.0808 165826.7 236
  133.0522 13902.9 19
  133.076 76863.6 109
  134.0965 19663.1 28
  135.0553 32082.7 45
  144.0808 569112.9 812
  145.0649 67786.5 96
  145.0889 11696.8 16
  146.0839 463415.8 661
  146.0964 354097.3 505
  147.0917 428058.3 610
  148.0757 86399.4 123
  149.0709 18112.9 25
  158.06 33936.9 48
  159.0916 7205.6 10
  160.0994 19641.3 28
  161.1073 612520.9 874
  162.0914 30117.8 42
  171.0915 11172.1 15
  172.0757 256935.2 366
  174.0788 242747.1 346
//