ACCESSION: MSBNK-HBM4EU-HB001317
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40% (nominal)
AC$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 5.562 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$SPLASH: splash10-000i-0900000000-7a2752a908a26683aab4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -3.78
  58.065 C3H8N+ 1 58.0651 -2.82
  91.0542 C7H7+ 1 91.0542 -0.03
  96.0443 C5H6NO+ 1 96.0444 -0.82
  96.0683 C5H8N2+ 1 96.0682 1.1
  103.0544 C8H7+ 1 103.0542 1.73
  104.0495 C7H6N+ 1 104.0495 0.71
  105.0698 C8H9+ 1 105.0699 -0.78
  106.0651 C7H8N+ 1 106.0651 -0.24
  111.0554 C5H7N2O+ 1 111.0553 0.77
  115.0544 C9H7+ 1 115.0542 1.14
  117.0575 C8H7N+ 1 117.0573 1.28
  117.07 C9H9+ 1 117.0699 0.8
  118.0652 C8H8N+ 1 118.0651 0.76
  120.0809 C8H10N+ 1 120.0808 0.76
  129.0702 C10H9+ 1 129.0699 2.27
  130.0653 C9H8N+ 1 130.0651 0.98
  131.073 C9H9N+ 1 131.073 0.73
  132.0809 C9H10N+ 1 132.0808 0.6
  133.0524 C8H7NO+ 1 133.0522 1.23
  133.0761 C8H9N2+ 1 133.076 0.5
  134.0965 C9H12N+ 1 134.0964 0.7
  135.0553 C7H7N2O+ 1 135.0553 -0.02
  144.0809 C10H10N+ 1 144.0808 0.95
  145.0649 C10H9O+ 1 145.0648 0.55
  145.0888 C10H11N+ 1 145.0886 1.04
  146.084 C9H10N2+ 1 146.0838 0.83
  146.0965 C10H12N+ 1 146.0964 0.5
  147.0917 C9H11N2+ 1 147.0917 0.4
  148.0757 C9H10NO+ 1 148.0757 0.22
  149.0712 C8H9N2O+ 1 149.0709 1.87
  158.06 C10H8NO+ 1 158.06 0.04
  159.0918 C10H11N2+ 1 159.0917 0.95
  160.0997 C10H12N2+ 1 160.0995 1.51
  161.1074 C10H13N2+ 1 161.1073 0.73
  162.0915 C10H12NO+ 1 162.0913 0.85
  171.0916 C11H11N2+ 1 171.0917 -0.6
  172.0758 C11H10NO+ 1 172.0757 0.68
  174.0789 C10H10N2O+ 1 174.0788 0.52
  189.1023 C11H13N2O+ 1 189.1022 0.46
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  56.0493 13978.3 1
  58.065 25056.2 2
  91.0542 26329.3 2
  96.0443 17674.9 1
  96.0683 34744.4 2
  103.0544 14182.6 1
  104.0495 50074.4 4
  105.0698 20021.7 1
  106.0651 14937.5 1
  111.0554 27293.2 2
  115.0544 11895.4 1
  117.0575 33935.2 2
  117.07 23300.6 1
  118.0652 230318.9 19
  120.0809 263284.1 22
  129.0702 24992.6 2
  130.0653 353162.6 29
  131.073 1055320 88
  132.0809 246975.2 20
  133.0524 21014.2 1
  133.0761 105504 8
  134.0965 26119.2 2
  135.0553 41575.6 3
  144.0809 855536 72
  145.0649 90784.7 7
  145.0888 22592.6 1
  146.084 651715.1 54
  146.0965 507029.3 42
  147.0917 609604.4 51
  148.0757 143655.1 12
  149.0712 25202.5 2
  158.06 42862.7 3
  159.0918 12339.4 1
  160.0997 16503.7 1
  161.1074 821394.1 69
  162.0915 40246.6 3
  171.0916 15501.8 1
  172.0758 393958.8 33
  174.0789 348517.9 29
  189.1023 11856151 999
//