ACCESSION: MSBNK-HBM4EU-HB001337
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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 5.710 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$SPLASH: splash10-01wb-0900000000-fa499e7dd095846f9942
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.04
  56.0492 C3H6N+ 1 56.0495 -4.84
  70.065 C4H8N+ 1 70.0651 -1.95
  86.0602 C4H8NO+ 1 86.06 2.23
  91.0542 C7H7+ 1 91.0542 -0.4
  96.0444 C5H6NO+ 1 96.0444 0.01
  96.0683 C5H8N2+ 1 96.0682 0.59
  98.0598 C5H8NO+ 1 98.06 -2.8
  103.0542 C8H7+ 1 103.0542 -0.3
  104.0495 C7H6N+ 1 104.0495 0.69
  105.0333 C7H5O+ 1 105.0335 -2.16
  105.0699 C8H9+ 1 105.0699 0.01
  106.0651 C7H8N+ 1 106.0651 -0.53
  111.0553 C5H7N2O+ 1 111.0553 0.49
  115.054 C9H7+ 1 115.0542 -2.1
  117.0574 C8H7N+ 1 117.0573 0.8
  117.0699 C9H9+ 1 117.0699 0.52
  118.0652 C8H8N+ 1 118.0651 0.29
  119.0607 C7H7N2+ 1 119.0604 2.57
  120.0808 C8H10N+ 1 120.0808 0.25
  129.07 C10H9+ 1 129.0699 0.79
  130.0652 C9H8N+ 1 130.0651 0.33
  131.0729 C9H9N+ 1 131.073 -0.13
  132.0807 C9H10N+ 1 132.0808 -0.24
  133.0523 C8H7NO+ 1 133.0522 0.4
  133.0759 C8H9N2+ 1 133.076 -0.67
  134.0963 C9H12N+ 1 134.0964 -0.68
  135.0553 C7H7N2O+ 1 135.0553 -0.02
  144.0808 C10H10N+ 1 144.0808 0.46
  145.0648 C10H9O+ 1 145.0648 0.29
  145.0886 C10H11N+ 1 145.0886 0.15
  146.0839 C9H10N2+ 1 146.0838 0.06
  146.0964 C10H12N+ 1 146.0964 -0.06
  147.0917 C9H11N2+ 1 147.0917 -0.15
  148.0756 C9H10NO+ 1 148.0757 -0.42
  149.0709 C8H9N2O+ 1 149.0709 -0.29
  157.052 C10H7NO+ 1 157.0522 -1.53
  158.06 C10H8NO+ 1 158.06 -0.07
  159.0917 C10H11N2+ 1 159.0917 0.18
  161.1073 C10H13N2+ 1 161.1073 -0.1
  162.0915 C10H12NO+ 1 162.0913 0.78
  172.0757 C11H10NO+ 1 172.0757 0.15
  174.0788 C10H10N2O+ 1 174.0788 -0.07
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  55.0542 6942.2 5
  56.0492 18184.6 14
  70.065 7736.1 6
  86.0602 8928.1 7
  91.0542 30004 24
  96.0444 30915.6 24
  96.0683 45366.6 36
  98.0598 7456.1 6
  103.0542 29645.1 23
  104.0495 73660.9 59
  105.0333 12958.8 10
  105.0699 22543.2 18
  106.0651 21793.4 17
  111.0553 38971.7 31
  115.054 13735 11
  117.0574 37821.1 30
  117.0699 31350.7 25
  118.0652 272435.9 219
  119.0607 8532.7 6
  120.0808 293705.7 237
  129.07 36176.1 29
  130.0652 414634.4 334
  131.0729 1237712 999
  132.0807 275386.5 222
  133.0523 26053.5 21
  133.0759 125322.6 101
  134.0963 33919.1 27
  135.0553 52296.1 42
  144.0808 989391.1 798
  145.0648 102811.4 82
  145.0886 28382.7 22
  146.0839 736487 594
  146.0964 601783.2 485
  147.0917 701334.9 566
  148.0756 156375.2 126
  149.0709 29698.3 23
  157.052 12717.3 10
  158.06 67030.4 54
  159.0917 20500.6 16
  161.1073 1025092.2 827
  162.0915 44375.6 35
  172.0757 459037.6 370
  174.0788 414992.8 334
//