ACCESSION: MSBNK-HBM4EU-HB001325
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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$SPLASH: splash10-0pwa-2900000000-77872a2c5b89225b2bcb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0383 C5H5+ 1 65.0386 -3.52
  68.0491 C4H6N+ 1 68.0495 -4.87
  69.0571 C4H7N+ 1 69.0573 -2.37
  70.0649 C4H8N+ 1 70.0651 -2.88
  77.0385 C6H5+ 1 77.0386 -1.39
  78.0461 C6H6+ 1 78.0464 -4.23
  79.0541 C6H7+ 1 79.0542 -1.11
  81.0447 C4H5N2+ 1 81.0447 -0.68
  86.0605 C4H8NO+ 1 86.06 4.77
  91.0542 C7H7+ 1 91.0542 -0.09
  92.0494 C6H6N+ 1 92.0495 -0.72
  93.0336 C6H5O+ 1 93.0335 1.23
  93.0574 C6H7N+ 1 93.0573 1.33
  94.0651 C6H8N+ 1 94.0651 -0.39
  95.0491 C6H7O+ 1 95.0491 0.08
  95.0603 C5H7N2+ 1 95.0604 -1.07
  96.0444 C5H6NO+ 1 96.0444 0.6
  96.0682 C5H8N2+ 1 96.0682 -0.41
  98.06 C5H8NO+ 1 98.06 -0.23
  103.0542 C8H7+ 1 103.0542 0.2
  104.0495 C7H6N+ 1 104.0495 0.03
  105.0336 C7H5O+ 1 105.0335 0.6
  105.0447 C6H5N2+ 1 105.0447 -0.59
  105.0572 C7H7N+ 1 105.0573 -0.61
  105.0699 C8H9+ 1 105.0699 0.38
  106.0651 C7H8N+ 1 106.0651 -0.3
  115.0543 C9H7+ 1 115.0542 0.52
  117.0573 C8H7N+ 1 117.0573 -0.27
  117.0699 C9H9+ 1 117.0699 -0.04
  118.0651 C8H8N+ 1 118.0651 -0.12
  119.0601 C7H7N2+ 1 119.0604 -2.32
  120.0808 C8H10N+ 1 120.0808 0.1
  128.049 C9H6N+ 1 128.0495 -3.93
  129.0573 C9H7N+ 1 129.0573 0
  130.0651 C9H8N+ 1 130.0651 -0.23
  131.0603 C8H7N2+ 1 131.0604 -0.44
  131.0729 C9H9N+ 1 131.073 -0.23
  132.0682 C8H8N2+ 1 132.0682 0.14
  132.0807 C9H10N+ 1 132.0808 -0.81
  133.0523 C8H7NO+ 1 133.0522 0.53
  133.0755 C8H9N2+ 1 133.076 -3.99
  134.0476 C7H6N2O+ 1 134.0475 0.65
  134.0964 C9H12N+ 1 134.0964 -0.12
  143.0728 C10H9N+ 1 143.073 -0.92
  144.0808 C10H10N+ 1 144.0808 -0.07
  145.0648 C10H9O+ 1 145.0648 -0.04
  145.0759 C9H9N2+ 1 145.076 -0.69
  146.0838 C9H10N2+ 1 146.0838 -0.17
  146.0964 C10H12N+ 1 146.0964 -0.29
  147.0916 C9H11N2+ 1 147.0917 -0.38
  149.0708 C8H9N2O+ 1 149.0709 -0.84
  155.0604 C10H7N2+ 1 155.0604 0.46
  157.0522 C10H7NO+ 1 157.0522 0.11
  159.0557 C9H7N2O+ 1 159.0553 2.9
  159.0916 C10H11N2+ 1 159.0917 -0.71
  161.1072 C10H13N2+ 1 161.1073 -0.7
  172.0757 C11H10NO+ 1 172.0757 0.34
  173.071 C10H9N2O+ 1 173.0709 0.36
  174.0787 C10H10N2O+ 1 174.0788 -0.24
  189.1022 C11H13N2O+ 1 189.1022 -0.1
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  65.0383 257949.9 201
  68.0491 42832.3 33
  69.0571 68332.5 53
  70.0649 26421.3 20
  77.0385 630790.8 491
  78.0461 18505.8 14
  79.0541 101472.2 79
  81.0447 131134.6 102
  86.0605 13932.7 10
  91.0542 260289 202
  92.0494 85869.8 66
  93.0336 44296.8 34
  93.0574 35295.5 27
  94.0651 49823.5 38
  95.0491 132642.7 103
  95.0603 156156.1 121
  96.0444 30801.1 24
  96.0682 398895.5 310
  98.06 290393.5 226
  103.0542 173905 135
  104.0495 1203487.2 938
  105.0336 47443.2 36
  105.0447 319255.3 248
  105.0572 56283.2 43
  105.0699 75162.2 58
  106.0651 1281591.1 999
  115.0543 167650.4 130
  117.0573 180635.5 140
  117.0699 382778.2 298
  118.0651 404747.5 315
  119.0601 19174.1 14
  120.0808 293538.2 228
  128.049 24130.9 18
  129.0573 123731.3 96
  130.0651 541454.5 422
  131.0603 217420.3 169
  131.0729 417442.4 325
  132.0682 148362.5 115
  132.0807 186795.3 145
  133.0523 95342.9 74
  133.0755 38166.8 29
  134.0476 25085.1 19
  134.0964 44640.1 34
  143.0728 58656.4 45
  144.0808 291026.4 226
  145.0648 109794.9 85
  145.0759 250370.2 195
  146.0838 345348.7 269
  146.0964 42805.7 33
  147.0916 649503.9 506
  149.0708 63687.5 49
  155.0604 24812.7 19
  157.0522 87254.5 68
  159.0557 46084.2 35
  159.0916 23715.6 18
  161.1072 105066.4 81
  172.0757 26961 21
  173.071 42832.6 33
  174.0787 219113.7 170
  189.1022 416001.1 324
//