ACCESSION: MSBNK-HBM4EU-HB001313
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 50%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$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 5.974 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$SPLASH: splash10-000i-0900000000-5971fde98093d977e4ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.9
  58.0649 C3H8N+ 1 58.0651 -4.35
  70.065 C4H8N+ 1 70.0651 -1.91
  86.06 C4H8NO+ 1 86.06 0.09
  91.0543 C7H7+ 1 91.0542 0.68
  96.0443 C5H6NO+ 1 96.0444 -1.22
  96.0682 C5H8N2+ 1 96.0682 -0.25
  98.0601 C5H8NO+ 1 98.06 0.57
  104.0495 C7H6N+ 1 104.0495 0.09
  105.0336 C7H5O+ 1 105.0335 1.46
  105.07 C8H9+ 1 105.0699 0.79
  106.0651 C7H8N+ 1 106.0651 0.03
  111.0557 C5H7N2O+ 1 111.0553 3.45
  117.0571 C8H7N+ 1 117.0573 -1.44
  117.0699 C9H9+ 1 117.0699 0.23
  118.0651 C8H8N+ 1 118.0651 -0.32
  120.0808 C8H10N+ 1 120.0808 -0.04
  130.0652 C9H8N+ 1 130.0651 0.68
  131.073 C9H9N+ 1 131.073 0.09
  132.0808 C9H10N+ 1 132.0808 0.44
  133.0525 C8H7NO+ 1 133.0522 2.45
  133.076 C8H9N2+ 1 133.076 -0.01
  134.0965 C9H12N+ 1 134.0964 0.31
  135.0552 C7H7N2O+ 1 135.0553 -0.86
  144.0808 C10H10N+ 1 144.0808 0.15
  145.0648 C10H9O+ 1 145.0648 0.08
  146.0839 C9H10N2+ 1 146.0838 0.16
  146.0965 C10H12N+ 1 146.0964 0.24
  147.0917 C9H11N2+ 1 147.0917 -0.05
  148.0757 C9H10NO+ 1 148.0757 -0.12
  149.0709 C8H9N2O+ 1 149.0709 -0.52
  157.0519 C10H7NO+ 1 157.0522 -1.93
  158.0594 C10H8NO+ 1 158.06 -3.93
  161.1073 C10H13N2+ 1 161.1073 0.01
  172.0758 C11H10NO+ 1 172.0757 0.5
  174.0788 C10H10N2O+ 1 174.0788 0.28
  189.1022 C11H13N2O+ 1 189.1022 -0.1
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  56.0492 134399.9 22
  58.0649 142129.7 24
  70.065 14768.9 2
  86.06 6613.8 1
  91.0543 32361.2 5
  96.0443 19227.6 3
  96.0682 77645.8 13
  98.0601 17499 2
  104.0495 118762.2 20
  105.0336 6963.9 1
  105.07 7192.7 1
  106.0651 42526.5 7
  111.0557 9535.9 1
  117.0571 13300.6 2
  117.0699 23122.6 3
  118.0651 69383.7 11
  120.0808 78204.6 13
  130.0652 90224.3 15
  131.073 141304.4 24
  132.0808 82150.9 13
  133.0525 7713.1 1
  133.076 22130.1 3
  134.0965 16027.4 2
  135.0552 6539 1
  144.0808 139319.3 23
  145.0648 49808.5 8
  146.0839 146003.5 24
  146.0965 57867.4 9
  147.0917 248592.1 42
  148.0757 20470.3 3
  149.0709 15951 2
  157.0519 7737.4 1
  158.0594 9856.1 1
  161.1073 297347.2 50
  172.0758 38065.4 6
  174.0788 128507.4 21
  189.1022 5863339.5 999
//