MassBank Record: HB001341

Home Search Record Index Data Privacy Imprint

Antipyrine; LC-ESI-ITFT; MS2; CE: 130%; R=15000; [M+H]+

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

ACCESSION: HB001341
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 130%; 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$EXACT_MASS: 188.094999999999998863131622783839702606201171875
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 130% (nominal)
AC$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 5.578 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 189.1024
MS$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$SPLASH: splash10-0a4i-9700000000-ddf6bfd2e26843e408d8
PK$ANNOTATION: 54.0336 C3H4N+ 1 54.0338 -3.3
  55.0176 C3H3O+ 1 55.0178 -4.26
  55.0414 C3H5N+ 1 55.0417 -4.01
  56.0492 C3H6N+ 1 56.0495 -4.36
  58.0649 C3H8N+ 1 58.0651 -3.79
  65.0384 C5H5+ 1 65.0386 -1.97
  67.0177 C4H3O+ 1 67.0178 -2.1
  68.0493 C4H6N+ 1 68.0495 -2.93
  69.0572 C4H7N+ 1 69.0573 -2.11
  77.0386 C6H5+ 1 77.0386 0.09
  78.0464 C6H6+ 1 78.0464 0.13
  79.0542 C6H7+ 1 79.0542 -0.12
  80.0494 C5H6N+ 1 80.0495 -0.8
  81.0448 C4H5N2+ 1 81.0447 0.88
  82.0288 C4H4NO+ 1 82.0287 1.34
  89.0386 C7H5+ 1 89.0386 0.34
  90.0339 C6H4N+ 1 90.0338 0.52
  90.0465 C7H6+ 1 90.0464 1.08
  91.0543 C7H7+ 1 91.0542 0.73
  92.0495 C6H6N+ 1 92.0495 0.74
  93.0573 C6H7N+ 1 93.0573 0.49
  94.0414 C6H6O+ 1 94.0413 1.11
  94.0651 C6H8N+ 1 94.0651 0
  95.0492 C6H7O+ 1 95.0491 0.7
  95.0604 C5H7N2+ 1 95.0604 0.43
  96.0444 C5H6NO+ 1 96.0444 0.01
  96.0682 C5H8N2+ 1 96.0682 0.26
  98.0601 C5H8NO+ 1 98.06 0.24
  102.0465 C8H6+ 1 102.0464 0.58
  103.0543 C8H7+ 1 103.0542 0.64
  104.0496 C7H6N+ 1 104.0495 0.87
  105.0448 C6H5N2+ 1 105.0447 0.67
  106.0652 C7H8N+ 1 106.0651 0.36
  115.0543 C9H7+ 1 115.0542 0.33
  116.0496 C8H6N+ 1 116.0495 1.09
  116.0622 C9H8+ 1 116.0621 1.33
  117.0574 C8H7N+ 1 117.0573 0.64
  117.0699 C9H9+ 1 117.0699 0.55
  118.0652 C8H8N+ 1 118.0651 0.52
  119.0604 C7H7N2+ 1 119.0604 -0.09
  120.0809 C8H10N+ 1 120.0808 1.23
  128.0495 C9H6N+ 1 128.0495 0.11
  129.0447 C8H5N2+ 1 129.0447 -0.46
  129.0573 C9H7N+ 1 129.0573 -0.01
  130.0652 C9H8N+ 1 130.0651 0.69
  131.0604 C8H7N2+ 1 131.0604 0.47
  131.073 C9H9N+ 1 131.073 0.45
  132.0445 C8H6NO+ 1 132.0444 0.51
  132.0683 C8H8N2+ 1 132.0682 0.47
  132.0809 C9H10N+ 1 132.0808 0.56
  133.0523 C8H7NO+ 1 133.0522 0.85
  134.0472 C7H6N2O+ 1 134.0475 -1.87
  143.0729 C10H9N+ 1 143.073 -0.04
  144.0808 C10H10N+ 1 144.0808 0.06
  145.0761 C9H9N2+ 1 145.076 0.5
  146.0599 C9H8NO+ 1 146.06 -0.83
  146.0842 C9H10N2+ 1 146.0838 2.37
  146.0966 C10H12N+ 1 146.0964 1.1
  147.0917 C9H11N2+ 1 147.0917 -0.14
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  54.0336 15297.4 12
  55.0176 19954.5 16
  55.0414 16021.6 13
  56.0492 1191529.5 999
  58.0649 252054.7 211
  65.0384 254014.3 212
  67.0177 14624.6 12
  68.0493 24545 20
  69.0572 17735.8 14
  77.0386 1002211.9 840
  78.0464 73694.1 61
  79.0542 178627.7 149
  80.0494 21157.8 17
  81.0448 65855.1 55
  82.0288 21665.9 18
  89.0386 15450.1 12
  90.0339 16012 13
  90.0465 25551.5 21
  91.0543 258916.2 217
  92.0495 46910 39
  93.0573 41895.7 35
  94.0414 9075.5 7
  94.0651 27589 23
  95.0492 205144.9 171
  95.0604 78602.2 65
  96.0444 6065.6 5
  96.0682 24906.7 20
  98.0601 81175 68
  102.0465 54862.5 45
  103.0543 157244.2 131
  104.0496 400020 335
  105.0448 686165.8 575
  106.0652 420336.7 352
  115.0543 222025 186
  116.0496 13487.7 11
  116.0622 13318.1 11
  117.0574 123763.2 103
  117.0699 69385.6 58
  118.0652 106955 89
  119.0604 13317.4 11
  120.0809 28839.9 24
  128.0495 45617.7 38
  129.0447 7443.4 6
  129.0573 60042.5 50
  130.0652 278714.5 233
  131.0604 215546.2 180
  131.073 41324.3 34
  132.0445 15457.1 12
  132.0683 107614.5 90
  132.0809 13674.2 11
  133.0523 16384.9 13
  134.0472 5407.5 4
  143.0729 15459.1 12
  144.0808 35093.6 29
  145.0761 119200 99
  146.0599 10883.2 9
  146.0842 19106 16
  146.0966 6365.8 5
  147.0917 38899 32
//