ACCESSION: MSBNK-HBM4EU-HB001314
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$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$SPLASH: splash10-000i-0900000000-5df7775d07efb7b8ae4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.9
  58.0649 C3H8N+ 1 58.0651 -3.76
  77.0387 C6H5+ 1 77.0386 1.47
  91.0542 C7H7+ 1 91.0542 0.1
  96.0444 C5H6NO+ 1 96.0444 0.45
  96.0682 C5H8N2+ 1 96.0682 -0.41
  98.0599 C5H8NO+ 1 98.06 -1.22
  103.0542 C8H7+ 1 103.0542 -0.24
  104.0495 C7H6N+ 1 104.0495 -0.13
  105.0335 C7H5O+ 1 105.0335 0.08
  105.0699 C8H9+ 1 105.0699 0.36
  106.0652 C7H8N+ 1 106.0651 0.75
  111.0553 C5H7N2O+ 1 111.0553 0.49
  115.0539 C9H7+ 1 115.0542 -2.65
  117.0574 C8H7N+ 1 117.0573 1.03
  117.0699 C9H9+ 1 117.0699 0.55
  118.0652 C8H8N+ 1 118.0651 0.4
  120.0808 C8H10N+ 1 120.0808 0.47
  129.0699 C10H9+ 1 129.0699 0.3
  130.0652 C9H8N+ 1 130.0651 0.8
  131.073 C9H9N+ 1 131.073 0.32
  132.0808 C9H10N+ 1 132.0808 0.09
  133.0521 C8H7NO+ 1 133.0522 -0.65
  133.076 C8H9N2+ 1 133.076 0.11
  134.0965 C9H12N+ 1 134.0964 0.65
  135.0553 C7H7N2O+ 1 135.0553 -0.07
  144.0809 C10H10N+ 1 144.0808 0.78
  145.0649 C10H9O+ 1 145.0648 0.92
  145.0757 C9H9N2+ 1 145.076 -1.94
  145.0888 C10H11N+ 1 145.0886 1.09
  146.0839 C9H10N2+ 1 146.0838 0.47
  146.0965 C10H12N+ 1 146.0964 0.24
  147.0917 C9H11N2+ 1 147.0917 0.15
  148.0757 C9H10NO+ 1 148.0757 -0.23
  149.071 C8H9N2O+ 1 149.0709 0.71
  154.065 C11H8N+ 1 154.0651 -0.86
  157.0522 C10H7NO+ 1 157.0522 -0.37
  158.0602 C10H8NO+ 1 158.06 1.09
  159.0918 C10H11N2+ 1 159.0917 0.76
  160.0996 C10H12N2+ 1 160.0995 0.58
  161.1074 C10H13N2+ 1 161.1073 0.39
  162.0913 C10H12NO+ 1 162.0913 0.06
  171.0915 C11H11N2+ 1 171.0917 -1.15
  172.0758 C11H10NO+ 1 172.0757 0.41
  174.0788 C10H10N2O+ 1 174.0788 0.45
  189.1023 C11H13N2O+ 1 189.1022 0.39
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  56.0492 11090.4 2
  58.0649 20587.1 5
  77.0387 4651.3 1
  91.0542 20566.2 5
  96.0444 17820.1 4
  96.0682 16382.1 4
  98.0599 7011.9 1
  103.0542 13425.4 3
  104.0495 41222.2 10
  105.0335 7691.8 1
  105.0699 15724.3 3
  106.0652 14088.1 3
  111.0553 20800.2 5
  115.0539 5208.2 1
  117.0574 24325.5 6
  117.0699 26975 6
  118.0652 162948.7 40
  120.0808 168296.7 42
  129.0699 20204 5
  130.0652 259926.4 64
  131.073 726035.5 181
  132.0808 166425.7 41
  133.0521 11598.9 2
  133.076 73544.9 18
  134.0965 16899.2 4
  135.0553 28605.8 7
  144.0809 585638.1 146
  145.0649 75687.4 18
  145.0757 4608.2 1
  145.0888 13324 3
  146.0839 428928.8 107
  146.0965 343478 85
  147.0917 403013 100
  148.0757 91427.4 22
  149.071 17931.6 4
  154.065 4624.8 1
  157.0522 5153.6 1
  158.0602 30549.4 7
  159.0918 12409.9 3
  160.0996 19821.8 4
  161.1074 567747 141
  162.0913 26308 6
  171.0915 12950.5 3
  172.0758 270807.8 67
  174.0788 244241.6 61
  189.1023 3999167.2 999
//