ACCESSION: MSBNK-HBM4EU-HB001315
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 60%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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$SPLASH: splash10-000i-1900000000-836780a5b3d87ae220f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.85
  56.0492 C3H6N+ 1 56.0495 -4.63
  58.0649 C3H8N+ 1 58.0651 -4.22
  65.0384 C5H5+ 1 65.0386 -2.97
  70.065 C4H8N+ 1 70.0651 -2.12
  77.0386 C6H5+ 1 77.0386 0.08
  86.06 C4H8NO+ 1 86.06 0.09
  91.0542 C7H7+ 1 91.0542 0.1
  92.0494 C6H6N+ 1 92.0495 -0.78
  94.0651 C6H8N+ 1 94.0651 -0.52
  95.0605 C5H7N2+ 1 95.0604 1.28
  96.0445 C5H6NO+ 1 96.0444 0.68
  96.0682 C5H8N2+ 1 96.0682 0.15
  98.0601 C5H8NO+ 1 98.06 0.11
  103.0543 C8H7+ 1 103.0542 0.28
  104.0495 C7H6N+ 1 104.0495 0.38
  105.0335 C7H5O+ 1 105.0335 -0.29
  105.0699 C8H9+ 1 105.0699 -0.08
  106.0651 C7H8N+ 1 106.0651 0.17
  111.0554 C5H7N2O+ 1 111.0553 1.11
  115.054 C9H7+ 1 115.0542 -2.32
  117.0574 C8H7N+ 1 117.0573 0.64
  117.0699 C9H9+ 1 117.0699 0.29
  118.0651 C8H8N+ 1 118.0651 0.2
  120.0808 C8H10N+ 1 120.0808 0.08
  130.0652 C9H8N+ 1 130.0651 0.21
  131.073 C9H9N+ 1 131.073 0.21
  132.0808 C9H10N+ 1 132.0808 0.21
  133.0521 C8H7NO+ 1 133.0522 -0.65
  133.0761 C8H9N2+ 1 133.076 0.22
  134.0964 C9H12N+ 1 134.0964 0.08
  135.0552 C7H7N2O+ 1 135.0553 -0.74
  144.0809 C10H10N+ 1 144.0808 0.68
  145.0648 C10H9O+ 1 145.0648 0.39
  145.076 C9H9N2+ 1 145.076 -0.36
  145.0889 C10H11N+ 1 145.0886 2.25
  146.0839 C9H10N2+ 1 146.0838 0.16
  146.0964 C10H12N+ 1 146.0964 -0.07
  147.0917 C9H11N2+ 1 147.0917 0.15
  148.0757 C9H10NO+ 1 148.0757 -0.02
  149.0709 C8H9N2O+ 1 149.0709 -0.21
  157.0524 C10H7NO+ 1 157.0522 0.89
  158.0602 C10H8NO+ 1 158.06 0.89
  159.0915 C10H11N2+ 1 159.0917 -0.87
  160.0994 C10H12N2+ 1 160.0995 -0.47
  161.1073 C10H13N2+ 1 161.1073 0.11
  162.0916 C10H12NO+ 1 162.0913 1.75
  172.0757 C11H10NO+ 1 172.0757 -0.03
  173.0708 C10H9N2O+ 1 173.0709 -0.62
  174.0788 C10H10N2O+ 1 174.0788 0.19
  189.1023 C11H13N2O+ 1 189.1022 0.23
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  55.0541 7572.2 2
  56.0492 262932.4 82
  58.0649 263361.2 82
  65.0384 24288.7 7
  70.065 23038.7 7
  77.0386 16373.6 5
  86.06 7895.7 2
  91.0542 67904.1 21
  92.0494 10153.2 3
  94.0651 7883.6 2
  95.0605 19926.8 6
  96.0445 30238.8 9
  96.0682 152427.2 47
  98.0601 48770.9 15
  103.0543 15667.4 4
  104.0495 294347.4 91
  105.0335 12791.3 3
  105.0699 14317.6 4
  106.0651 150984.6 47
  111.0554 10497.1 3
  115.054 9535 2
  117.0574 23174.5 7
  117.0699 54388.7 16
  118.0651 126033.9 39
  120.0808 115170 35
  130.0652 162579.1 50
  131.073 227681.1 71
  132.0808 123473.8 38
  133.0521 22642.7 7
  133.0761 32916 10
  134.0964 28293 8
  135.0552 8499.1 2
  144.0809 206547.9 64
  145.0648 95745.9 29
  145.076 19906.8 6
  145.0889 10438 3
  146.0839 222268.7 69
  146.0964 59892.5 18
  147.0917 386073.2 120
  148.0757 35229 10
  149.0709 31364.1 9
  157.0524 25004.4 7
  158.0602 17544.5 5
  159.0915 6345.1 1
  160.0994 11179 3
  161.1073 309175.1 96
  162.0916 5651.7 1
  172.0757 49510.6 15
  173.0708 5051.6 1
  174.0788 191894.5 59
  189.1023 3201422.8 999
//