MassBank Record: HB001340

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Antipyrine; LC-ESI-ITFT; MS2; CE: 125%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: HB001340
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 125%; 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$EXACT_MASS: 188.095
CH$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: CHEMSPIDER 2121
CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N
CH$LINK: KEGG D01776
CH$LINK: PUBCHEM CID:2206

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$MASS_SPECTROMETRY: COLLISION_ENERGY 125% (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-0a4i-9800000000-65d36b5d9beaedd84322
PK$ANNOTATION: 54.0336 C3H4N+ 1 54.0338 -4
  55.0176 C3H3O+ 1 55.0178 -4.67
  55.0414 C3H5N+ 1 55.0417 -4.63
  56.0492 C3H6N+ 1 56.0495 -4.63
  58.0649 C3H8N+ 1 58.0651 -4.06
  65.0384 C5H5+ 1 65.0386 -2.61
  67.0178 C4H3O+ 1 67.0178 -1.15
  68.0493 C4H6N+ 1 68.0495 -2.11
  69.0572 C4H7N+ 1 69.0573 -2.08
  77.0385 C6H5+ 1 77.0386 -0.41
  78.0464 C6H6+ 1 78.0464 -0.44
  79.0542 C6H7+ 1 79.0542 -0.39
  80.0494 C5H6N+ 1 80.0495 -1.35
  81.0448 C4H5N2+ 1 81.0447 0.43
  82.0287 C4H4NO+ 1 82.0287 -0.31
  83.0606 C4H7N2+ 1 83.0604 2.96
  89.0386 C7H5+ 1 89.0386 0.08
  90.0464 C7H6+ 1 90.0464 0.22
  91.0543 C7H7+ 1 91.0542 0.35
  92.0496 C6H6N+ 1 92.0495 0.94
  93.0574 C6H7N+ 1 93.0573 0.59
  93.0699 C7H9+ 1 93.0699 0.06
  94.0651 C6H8N+ 1 94.0651 0.09
  95.0492 C6H7O+ 1 95.0491 0.3
  95.0604 C5H7N2+ 1 95.0604 0.03
  96.0445 C5H6NO+ 1 96.0444 1.52
  96.0682 C5H8N2+ 1 96.0682 0.19
  98.0601 C5H8NO+ 1 98.06 0.39
  102.0464 C8H6+ 1 102.0464 0.23
  103.0543 C8H7+ 1 103.0542 0.37
  104.0495 C7H6N+ 1 104.0495 0.54
  105.0448 C6H5N2+ 1 105.0447 0.35
  106.0651 C7H8N+ 1 106.0651 0.05
  107.0604 C6H7N2+ 1 107.0604 0.17
  115.0543 C9H7+ 1 115.0542 0.42
  116.0495 C8H6N+ 1 116.0495 0.2
  116.062 C9H8+ 1 116.0621 -0.09
  117.0574 C8H7N+ 1 117.0573 0.48
  117.0699 C9H9+ 1 117.0699 0.13
  118.0652 C8H8N+ 1 118.0651 0.29
  119.0605 C7H7N2+ 1 119.0604 1.1
  119.0731 C8H9N+ 1 119.073 1.26
  120.0808 C8H10N+ 1 120.0808 0.25
  128.0496 C9H6N+ 1 128.0495 0.59
  129.0573 C9H7N+ 1 129.0573 -0.25
  130.0652 C9H8N+ 1 130.0651 0.57
  131.0604 C8H7N2+ 1 131.0604 0.12
  131.073 C9H9N+ 1 131.073 0.1
  132.0443 C8H6NO+ 1 132.0444 -0.99
  132.0682 C8H8N2+ 1 132.0682 0.24
  132.0808 C9H10N+ 1 132.0808 0.45
  133.0519 C8H7NO+ 1 133.0522 -2.01
  134.0475 C7H6N2O+ 1 134.0475 0.54
  143.073 C10H9N+ 1 143.073 0.68
  144.0809 C10H10N+ 1 144.0808 0.57
  145.076 C9H9N2+ 1 145.076 0.17
  146.06 C9H8NO+ 1 146.06 -0.11
  146.0837 C9H10N2+ 1 146.0838 -1.3
  147.0917 C9H11N2+ 1 147.0917 0.06
  155.0608 C10H7N2+ 1 155.0604 2.44
  157.0522 C10H7NO+ 1 157.0522 0.12
  159.0556 C9H7N2O+ 1 159.0553 1.97
  159.0912 C10H11N2+ 1 159.0917 -2.89
  173.0709 C10H9N2O+ 1 173.0709 0
  174.0785 C10H10N2O+ 1 174.0788 -1.56
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  54.0336 11931.900390625 13.0
  55.0176 15395.0 16.0
  55.0414 11499.2998046875 12.0
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  82.0287 11791.7001953125 12.0
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  90.0464 23141.5 25.0
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//