ACCESSION: MSBNK-HBM4EU-HB001324
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 189.1022
MS$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$SPLASH: splash10-007n-0900000000-f519dc1e05a114f1d705
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.26
  95.0604 C5H7N2+ 1 95.0604 0.54
  96.0444 C5H6NO+ 1 96.0444 0.29
  96.0683 C5H8N2+ 1 96.0682 0.62
  103.0541 C8H7+ 1 103.0542 -1.06
  104.0495 C7H6N+ 1 104.0495 0.32
  105.0699 C8H9+ 1 105.0699 0.01
  106.0652 C7H8N+ 1 106.0651 0.42
  111.0439 C6H7O2+ 1 111.0441 -1.23
  111.0553 C5H7N2O+ 1 111.0553 0.12
  117.0573 C8H7N+ 1 117.0573 0.05
  117.0698 C9H9+ 1 117.0699 -0.62
  118.0651 C8H8N+ 1 118.0651 -0.06
  120.0808 C8H10N+ 1 120.0808 0.29
  129.0699 C10H9+ 1 129.0699 -0.02
  130.0652 C9H8N+ 1 130.0651 0.24
  131.073 C9H9N+ 1 131.073 0
  132.0808 C9H10N+ 1 132.0808 -0.11
  133.0522 C8H7NO+ 1 133.0522 -0.16
  133.076 C8H9N2+ 1 133.076 -0.09
  134.0966 C9H12N+ 1 134.0964 1.59
  135.0553 C7H7N2O+ 1 135.0553 -0.26
  144.0808 C10H10N+ 1 144.0808 0.25
  145.0647 C10H9O+ 1 145.0648 -0.35
  145.0886 C10H11N+ 1 145.0886 0.13
  146.0838 C9H10N2+ 1 146.0838 -0.06
  146.0964 C10H12N+ 1 146.0964 -0.08
  147.0917 C9H11N2+ 1 147.0917 -0.07
  148.0757 C9H10NO+ 1 148.0757 -0.03
  149.0708 C8H9N2O+ 1 149.0709 -1.15
  154.0654 C11H8N+ 1 154.0651 1.64
  157.0522 C10H7NO+ 1 157.0522 0.21
  158.06 C10H8NO+ 1 158.06 -0.09
  160.0993 C10H12N2+ 1 160.0995 -1.27
  161.1073 C10H13N2+ 1 161.1073 -0.32
  162.0913 C10H12NO+ 1 162.0913 -0.08
  171.0916 C11H11N2+ 1 171.0917 -0.15
  172.0757 C11H10NO+ 1 172.0757 -0.11
  174.0787 C10H10N2O+ 1 174.0788 -0.5
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  91.0542 60535.5 31
  95.0604 20085.6 10
  96.0444 32271.5 16
  96.0683 55294.5 28
  103.0541 44099.5 22
  104.0495 111210.3 57
  105.0699 42350.1 21
  106.0652 41177 21
  111.0439 12736.8 6
  111.0553 55646.6 28
  117.0573 53892.2 27
  117.0698 60626.6 31
  118.0651 427278.2 219
  120.0808 474724.8 243
  129.0699 48454.7 24
  130.0652 661145.6 339
  131.073 1947154.9 999
  132.0808 422995.1 217
  133.0522 35933.5 18
  133.076 200619.6 102
  134.0966 41822.9 21
  135.0553 83125.8 42
  144.0808 1637033.2 839
  145.0647 160127 82
  145.0886 50861.8 26
  146.0838 1171554.4 601
  146.0964 922661 473
  147.0917 1108753.5 568
  148.0757 225105.1 115
  149.0708 43874.1 22
  154.0654 15251.4 7
  157.0522 23199.3 11
  158.06 107398 55
  160.0993 55587.6 28
  161.1073 1569615 805
  162.0913 55612.4 28
  171.0916 33488.1 17
  172.0757 709464.2 363
  174.0787 656163.8 336
//