ACCESSION: MSBNK-HBM4EU-HB001347
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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 5.674 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$SPLASH: splash10-01wb-0900000000-4ee101694ec97ca4dddf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -3.95
  58.0649 C3H8N+ 1 58.0651 -4.69
  91.0542 C7H7+ 1 91.0542 0.23
  96.0443 C5H6NO+ 1 96.0444 -0.79
  96.0682 C5H8N2+ 1 96.0682 0.02
  98.06 C5H8NO+ 1 98.06 -0.74
  103.0542 C8H7+ 1 103.0542 -0.02
  104.0494 C7H6N+ 1 104.0495 -0.29
  106.0652 C7H8N+ 1 106.0651 0.37
  111.0552 C5H7N2O+ 1 111.0553 -0.87
  115.054 C9H7+ 1 115.0542 -2.28
  117.0573 C8H7N+ 1 117.0573 0.29
  117.0696 C9H9+ 1 117.0699 -1.95
  118.0651 C8H8N+ 1 118.0651 -0.27
  120.0808 C8H10N+ 1 120.0808 -0.02
  130.0651 C9H8N+ 1 130.0651 0.07
  131.0729 C9H9N+ 1 131.073 -0.28
  132.0808 C9H10N+ 1 132.0808 -0.06
  133.076 C8H9N2+ 1 133.076 -0.16
  134.0964 C9H12N+ 1 134.0964 -0.52
  135.0553 C7H7N2O+ 1 135.0553 -0.21
  144.0808 C10H10N+ 1 144.0808 -0.08
  145.0648 C10H9O+ 1 145.0648 0.06
  145.0759 C9H9N2+ 1 145.076 -1.12
  145.0887 C10H11N+ 1 145.0886 0.86
  146.0838 C9H10N2+ 1 146.0838 -0.4
  146.0964 C10H12N+ 1 146.0964 -0.42
  147.0916 C9H11N2+ 1 147.0917 -0.61
  148.0756 C9H10NO+ 1 148.0757 -0.77
  149.071 C8H9N2O+ 1 149.0709 0.49
  158.0598 C10H8NO+ 1 158.06 -1.5
  160.0995 C10H12N2+ 1 160.0995 -0.08
  161.1073 C10H13N2+ 1 161.1073 -0.45
  162.0912 C10H12NO+ 1 162.0913 -0.78
  171.0922 C11H11N2+ 1 171.0917 3.26
  172.0756 C11H10NO+ 1 172.0757 -0.27
  174.0787 C10H10N2O+ 1 174.0788 -0.51
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  56.0493 14392.5 15
  58.0649 24686 25
  91.0542 25179 26
  96.0443 19975.6 20
  96.0682 27000.2 28
  98.06 8023 8
  103.0542 21727.2 22
  104.0494 55853.9 58
  106.0652 12816.1 13
  111.0552 23648.9 24
  115.054 7684.7 8
  117.0573 23502.1 24
  117.0696 27385.1 28
  118.0651 225164 235
  120.0808 234117.8 244
  130.0651 329466.6 344
  131.0729 955953.4 999
  132.0808 223575.5 233
  133.076 100823.5 105
  134.0964 23691.4 24
  135.0553 39638.7 41
  144.0808 770875.1 805
  145.0648 79028.1 82
  145.0759 6143.4 6
  145.0887 19113.3 19
  146.0838 570691.4 596
  146.0964 465767.9 486
  147.0916 544212.5 568
  148.0756 123738.5 129
  149.071 22638.7 23
  158.0598 45487.9 47
  160.0995 23824.9 24
  161.1073 830286.7 867
  162.0912 32819.8 34
  171.0922 13498.1 14
  172.0756 351710.2 367
  174.0787 346139.2 361
//