ACCESSION: MSBNK-HBM4EU-HB001357
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120% (nominal)
AC$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 5.733 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$SPLASH: splash10-01we-0900000000-4bbe367e89bb9769892b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.054 C7H7+ 1 91.0542 -2.79
  103.0542 C8H7+ 1 103.0542 -0.06
  104.0495 C7H6N+ 1 104.0495 0.71
  117.0572 C8H7N+ 1 117.0573 -0.73
  118.0651 C8H8N+ 1 118.0651 0.06
  120.0808 C8H10N+ 1 120.0808 0.13
  130.0651 C9H8N+ 1 130.0651 -0.34
  131.0729 C9H9N+ 1 131.073 -0.22
  132.0807 C9H10N+ 1 132.0808 -0.46
  133.076 C8H9N2+ 1 133.076 -0.55
  144.0808 C10H10N+ 1 144.0808 0.16
  145.0649 C10H9O+ 1 145.0648 0.42
  146.0838 C9H10N2+ 1 146.0838 -0.22
  146.0964 C10H12N+ 1 146.0964 0.07
  147.0917 C9H11N2+ 1 147.0917 -0.01
  148.0757 C9H10NO+ 1 148.0757 -0.27
  161.1073 C10H13N2+ 1 161.1073 -0.1
  162.0912 C10H12NO+ 1 162.0913 -0.72
  172.0757 C11H10NO+ 1 172.0757 -0.15
  174.0788 C10H10N2O+ 1 174.0788 -0.04
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  91.054 6987.3 23
  103.0542 7195.2 24
  104.0495 17160.2 57
  117.0572 9492.4 31
  118.0651 60412.1 202
  120.0808 69594.1 232
  130.0651 107468.5 359
  131.0729 298426.2 999
  132.0807 66124.1 221
  133.076 31238.9 104
  144.0808 259679.7 869
  145.0649 27828.7 93
  146.0838 191225.9 640
  146.0964 145441.7 486
  147.0917 181590.8 607
  148.0757 39430.3 131
  161.1073 271347.6 908
  162.0912 10210 34
  172.0757 110440 369
  174.0788 108462.8 363
//