ACCESSION: MSBNK-HBM4EU-HB001342
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-01wb-0900000000-1c5750e59a27b9182404
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0649 C3H8N+ 1 58.0651 -3.79
  91.0544 C7H7+ 1 91.0542 1.65
  96.0443 C5H6NO+ 1 96.0444 -0.87
  96.0684 C5H8N2+ 1 96.0682 1.61
  103.0544 C8H7+ 1 103.0542 1.23
  104.0495 C7H6N+ 1 104.0495 0.21
  105.0698 C8H9+ 1 105.0699 -0.47
  111.0554 C5H7N2O+ 1 111.0553 0.83
  117.0573 C8H7N+ 1 117.0573 -0.4
  117.0699 C9H9+ 1 117.0699 -0.03
  118.0651 C8H8N+ 1 118.0651 0.13
  120.0808 C8H10N+ 1 120.0808 0.34
  129.0699 C10H9+ 1 129.0699 0.56
  130.0651 C9H8N+ 1 130.0651 0.1
  131.0729 C9H9N+ 1 131.073 -0.01
  132.0808 C9H10N+ 1 132.0808 0.22
  133.0523 C8H7NO+ 1 133.0522 0.39
  133.076 C8H9N2+ 1 133.076 0.12
  134.0964 C9H12N+ 1 134.0964 -0.14
  135.0553 C7H7N2O+ 1 135.0553 0.28
  144.0808 C10H10N+ 1 144.0808 0.27
  145.0649 C10H9O+ 1 145.0648 0.83
  145.0887 C10H11N+ 1 145.0886 0.79
  146.0839 C9H10N2+ 1 146.0838 0.18
  146.0964 C10H12N+ 1 146.0964 0.05
  147.0917 C9H11N2+ 1 147.0917 -0.03
  148.0757 C9H10NO+ 1 148.0757 -0.2
  149.0712 C8H9N2O+ 1 149.0709 1.66
  158.0602 C10H8NO+ 1 158.06 0.75
  159.092 C10H11N2+ 1 159.0917 2.07
  160.0997 C10H12N2+ 1 160.0995 1.21
  161.1074 C10H13N2+ 1 161.1073 0.17
  162.0914 C10H12NO+ 1 162.0913 0.13
  171.0917 C11H11N2+ 1 171.0917 0.03
  172.0757 C11H10NO+ 1 172.0757 0.27
  174.0788 C10H10N2O+ 1 174.0788 0.41
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  58.0649 30582 25
  91.0544 36786.8 31
  96.0443 17486.9 14
  96.0684 40479.5 34
  103.0544 33103.6 28
  104.0495 66340.5 56
  105.0698 21125.3 17
  111.0554 40163.6 34
  117.0573 39608.9 33
  117.0699 25850.2 21
  118.0651 257239.1 218
  120.0808 280471.8 237
  129.0699 33661.2 28
  130.0651 399224.6 338
  131.0729 1177940.1 999
  132.0808 279128.9 236
  133.0523 25127.4 21
  133.076 115752.5 98
  134.0964 26747.1 22
  135.0553 56968.1 48
  144.0808 993969.1 842
  145.0649 93939.5 79
  145.0887 32573 27
  146.0839 730412.8 619
  146.0964 571261.6 484
  147.0917 697940 591
  148.0757 159289.6 135
  149.0712 29347 24
  158.0602 58656 49
  159.092 15956.5 13
  160.0997 22139.8 18
  161.1074 1021061.8 865
  162.0914 46726 39
  171.0917 26105.8 22
  172.0757 454341.2 385
  174.0788 395275.7 335
//