MassBank Record: HB001333

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Antipyrine; LC-ESI-ITFT; MS2; CE: 110%; R=15000; [M+H]+

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

ACCESSION: HB001333
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 110%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110% (nominal)
AC$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 5.575 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$SPLASH: splash10-0a4i-7900000000-5e992d07bd7f37e9946e
PK$ANNOTATION: 56.0492 C3H6N+ 1 56.0495 -4.53
  58.0649 C3H8N+ 1 58.0651 -4.27
  65.0384 C5H5+ 1 65.0386 -2.72
  67.0176 C4H3O+ 1 67.0178 -4.14
  68.0493 C4H6N+ 1 68.0495 -2.83
  69.0572 C4H7N+ 1 69.0573 -1.71
  77.0385 C6H5+ 1 77.0386 -0.51
  78.0464 C6H6+ 1 78.0464 0.52
  79.0541 C6H7+ 1 79.0542 -1.18
  81.0447 C4H5N2+ 1 81.0447 -0.45
  82.0287 C4H4NO+ 1 82.0287 -0.06
  91.0542 C7H7+ 1 91.0542 -0.33
  92.0495 C6H6N+ 1 92.0495 0.35
  93.0572 C6H7N+ 1 93.0573 -1.14
  94.0652 C6H8N+ 1 94.0651 1.21
  95.0491 C6H7O+ 1 95.0491 -0.11
  95.0603 C5H7N2+ 1 95.0604 -0.38
  96.0682 C5H8N2+ 1 96.0682 -0.29
  98.06 C5H8NO+ 1 98.06 -0.15
  102.0466 C8H6+ 1 102.0464 2.19
  103.0542 C8H7+ 1 103.0542 -0.2
  104.0495 C7H6N+ 1 104.0495 0.06
  105.0447 C6H5N2+ 1 105.0447 -0.05
  105.0571 C7H7N+ 1 105.0573 -1.53
  105.0699 C8H9+ 1 105.0699 0.62
  106.0651 C7H8N+ 1 106.0651 -0.43
  115.0542 C9H7+ 1 115.0542 -0.05
  116.0495 C8H6N+ 1 116.0495 0.32
  116.0622 C9H8+ 1 116.0621 0.96
  117.0572 C8H7N+ 1 117.0573 -0.51
  117.0699 C9H9+ 1 117.0699 -0.21
  118.0651 C8H8N+ 1 118.0651 -0.55
  119.0603 C7H7N2+ 1 119.0604 -0.44
  120.0807 C8H10N+ 1 120.0808 -0.33
  128.0496 C9H6N+ 1 128.0495 1.32
  129.0573 C9H7N+ 1 129.0573 -0.36
  130.0651 C9H8N+ 1 130.0651 -0.24
  131.0604 C8H7N2+ 1 131.0604 -0.11
  131.0729 C9H9N+ 1 131.073 -0.37
  132.0682 C8H8N2+ 1 132.0682 0.22
  132.0807 C9H10N+ 1 132.0808 -0.73
  133.0522 C8H7NO+ 1 133.0522 -0.43
  143.0734 C10H9N+ 1 143.073 3.04
  144.0807 C10H10N+ 1 144.0808 -0.57
  145.076 C9H9N2+ 1 145.076 -0.13
  146.0606 C9H8NO+ 1 146.06 3.99
  146.0838 C9H10N2+ 1 146.0838 -0.23
  147.0916 C9H11N2+ 1 147.0917 -0.64
  159.056 C9H7N2O+ 1 159.0553 4.19
  161.1068 C10H13N2+ 1 161.1073 -3
  173.0705 C10H9N2O+ 1 173.0709 -2.61
  189.1024 C11H13N2O+ 1 189.1022 0.88
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  56.0492 1804680.0 999.0
  58.0649 559244.0 309.0
  65.0384 294213.0 162.0
  67.0176 24536.80078125 13.0
  68.0493 36826.69921875 20.0
  69.0572 65827.8984375 36.0
  77.0385 1049980.0 581.0
  78.0464 35303.19921875 19.0
  79.0541 194308.0 107.0
  81.0447 111486.0 61.0
  82.0287 21930.69921875 12.0
  91.0542 296040.0 163.0
  92.0495 110162.0 60.0
  93.0572 47556.19921875 26.0
  94.0652 74554.3984375 41.0
  95.0491 221234.0 122.0
  95.0603 149202.0 82.0
  96.0682 108569.0 60.0
  98.06 236277.0 130.0
  102.0466 24897.0 13.0
  103.0542 275072.0 152.0
  104.0495 857164.0 474.0
  105.0447 715324.0 395.0
  105.0571 48662.8984375 26.0
  105.0699 47665.19921875 26.0
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  115.0542 270028.0 149.0
  116.0495 27573.0 15.0
  116.0622 23892.400390625 13.0
  117.0572 208908.0 115.0
  117.0699 245719.0 136.0
  118.0651 240267.0 133.0
  119.0603 21144.099609375 11.0
  120.0807 132783.0 73.0
  128.0496 28760.69921875 15.0
  129.0573 125168.0 69.0
  130.0651 474598.0 262.0
  131.0604 277726.0 153.0
  131.0729 140916.0 78.0
  132.0682 217530.0 120.0
  132.0807 55627.80078125 30.0
  133.0522 46744.8984375 25.0
  143.0734 27090.0 14.0
  144.0807 132255.0 73.0
  145.076 215523.0 119.0
  146.0606 16641.099609375 9.0
  146.0838 90557.5 50.0
  147.0916 181713.0 100.0
  159.056 22058.400390625 12.0
  161.1068 16729.400390625 9.0
  173.0705 21830.19921875 12.0
  189.1024 26459.599609375 14.0
//