ACCESSION: MSBNK-HBM4EU-HB001322
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 189.1022
MS$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$SPLASH: splash10-007k-0900000000-a3b27bd244a41eb9e86d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.49
  91.0542 C7H7+ 1 91.0542 -0.01
  96.0443 C5H6NO+ 1 96.0444 -0.43
  96.0681 C5H8N2+ 1 96.0682 -0.73
  103.0543 C8H7+ 1 103.0542 0.42
  104.0495 C7H6N+ 1 104.0495 0.39
  105.07 C8H9+ 1 105.0699 1.61
  106.0651 C7H8N+ 1 106.0651 -0.09
  111.0553 C5H7N2O+ 1 111.0553 0.4
  117.0572 C8H7N+ 1 117.0573 -0.67
  117.0699 C9H9+ 1 117.0699 0.09
  118.0652 C8H8N+ 1 118.0651 0.26
  120.0808 C8H10N+ 1 120.0808 0.1
  129.07 C10H9+ 1 129.0699 0.93
  130.0652 C9H8N+ 1 130.0651 0.24
  131.0729 C9H9N+ 1 131.073 -0.11
  132.0807 C9H10N+ 1 132.0808 -0.23
  133.0525 C8H7NO+ 1 133.0522 1.9
  133.0759 C8H9N2+ 1 133.076 -0.78
  134.0963 C9H12N+ 1 134.0964 -0.57
  135.0554 C7H7N2O+ 1 135.0553 0.87
  144.0808 C10H10N+ 1 144.0808 0.25
  145.0648 C10H9O+ 1 145.0648 -0.04
  145.0887 C10H11N+ 1 145.0886 0.98
  146.0838 C9H10N2+ 1 146.0838 -0.06
  146.0964 C10H12N+ 1 146.0964 -0.29
  147.0916 C9H11N2+ 1 147.0917 -0.27
  148.0757 C9H10NO+ 1 148.0757 -0.03
  149.0709 C8H9N2O+ 1 149.0709 -0.02
  154.0652 C11H8N+ 1 154.0651 0.35
  157.052 C10H7NO+ 1 157.0522 -1.25
  158.0601 C10H8NO+ 1 158.06 0.3
  159.092 C10H11N2+ 1 159.0917 2.07
  160.0996 C10H12N2+ 1 160.0995 0.54
  161.1073 C10H13N2+ 1 161.1073 -0.41
  162.0913 C10H12NO+ 1 162.0913 0.01
  171.0912 C11H11N2+ 1 171.0917 -3
  172.0756 C11H10NO+ 1 172.0757 -0.46
  174.0787 C10H10N2O+ 1 174.0788 -0.33
  189.1021 C11H13N2O+ 1 189.1022 -0.67
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  70.0651 14902.3 8
  91.0542 44289.5 26
  96.0443 39934 24
  96.0681 57518.2 34
  103.0543 32180.8 19
  104.0495 108819.1 65
  105.07 35797.5 21
  106.0651 22099 13
  111.0553 44064.7 26
  117.0572 50843.5 30
  117.0699 60787.1 36
  118.0652 403702.4 242
  120.0808 405815.9 244
  129.07 43268.1 26
  130.0652 579585.5 348
  131.0729 1660344.6 999
  132.0807 389628.4 234
  133.0525 29378.2 17
  133.0759 182622.9 109
  134.0963 29448 17
  135.0554 77852.5 46
  144.0808 1349741.1 812
  145.0648 154423.7 92
  145.0887 40625.3 24
  146.0838 1082617 651
  146.0964 825328 496
  147.0916 949203.3 571
  148.0757 216006.6 129
  149.0709 41093.8 24
  154.0652 15060 9
  157.052 17119.3 10
  158.0601 88174.9 53
  159.092 15925.3 9
  160.0996 34700.5 20
  161.1073 1361608.6 819
  162.0913 59974.1 36
  171.0912 22661.8 13
  172.0756 584002.2 351
  174.0787 581460.2 349
  189.1021 12814.4 7
//