MassBank Record: HB001321

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Antipyrine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+

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

ACCESSION: HB001321
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 189.1022
MS$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$SPLASH: splash10-000j-1900000000-2fc38992d41ccab549d3
PK$ANNOTATION: 65.0383 C5H5+ 1 65.0386 -3.64
  68.0493 C4H6N+ 1 68.0495 -2.52
  69.057 C4H7N+ 1 69.0573 -4.8
  70.065 C4H8N+ 1 70.0651 -1.9
  77.0385 C6H5+ 1 77.0386 -1.59
  79.0546 C6H7+ 1 79.0542 4.3
  81.0446 C4H5N2+ 1 81.0447 -0.96
  91.0542 C7H7+ 1 91.0542 -0.26
  92.0495 C6H6N+ 1 92.0495 0.77
  93.0334 C6H5O+ 1 93.0335 -1.06
  93.0574 C6H7N+ 1 93.0573 1.25
  94.0651 C6H8N+ 1 94.0651 -0.07
  95.0489 C6H7O+ 1 95.0491 -2.89
  95.0605 C5H7N2+ 1 95.0604 0.94
  96.0442 C5H6NO+ 1 96.0444 -1.46
  96.0682 C5H8N2+ 1 96.0682 -0.25
  98.0601 C5H8NO+ 1 98.06 0.24
  103.0543 C8H7+ 1 103.0542 0.87
  104.0495 C7H6N+ 1 104.0495 0.03
  105.0335 C7H5O+ 1 105.0335 0.02
  105.0445 C6H5N2+ 1 105.0447 -2.26
  105.0572 C7H7N+ 1 105.0573 -1.27
  105.0699 C8H9+ 1 105.0699 0.6
  106.0651 C7H8N+ 1 106.0651 -0.16
  111.0442 C6H7O2+ 1 111.0441 1.32
  111.0553 C5H7N2O+ 1 111.0553 0.4
  115.0542 C9H7+ 1 115.0542 -0.28
  117.0573 C8H7N+ 1 117.0573 -0.14
  117.0698 C9H9+ 1 117.0699 -0.23
  118.0651 C8H8N+ 1 118.0651 -0.06
  120.0808 C8H10N+ 1 120.0808 -0.09
  129.0572 C9H7N+ 1 129.0573 -0.59
  130.0651 C9H8N+ 1 130.0651 0.01
  131.0603 C8H7N2+ 1 131.0604 -0.9
  131.0729 C9H9N+ 1 131.073 -0.34
  132.0683 C8H8N2+ 1 132.0682 0.72
  132.0808 C9H10N+ 1 132.0808 0
  133.0521 C8H7NO+ 1 133.0522 -0.62
  133.0762 C8H9N2+ 1 133.076 1.05
  134.0966 C9H12N+ 1 134.0964 1.13
  144.0808 C10H10N+ 1 144.0808 0.14
  145.0648 C10H9O+ 1 145.0648 0.28
  145.0759 C9H9N2+ 1 145.076 -0.69
  145.0888 C10H11N+ 1 145.0886 1.5
  146.0838 C9H10N2+ 1 146.0838 -0.37
  146.0964 C10H12N+ 1 146.0964 0.02
  147.0916 C9H11N2+ 1 147.0917 -0.17
  148.0757 C9H10NO+ 1 148.0757 -0.14
  149.0708 C8H9N2O+ 1 149.0709 -0.84
  157.0522 C10H7NO+ 1 157.0522 -0.08
  158.0608 C10H8NO+ 1 158.06 4.74
  159.0921 C10H11N2+ 1 159.0917 2.75
  160.0996 C10H12N2+ 1 160.0995 0.63
  161.1073 C10H13N2+ 1 161.1073 -0.32
  172.0755 C11H10NO+ 1 172.0757 -0.9
  173.0709 C10H9N2O+ 1 173.0709 -0.43
  174.0787 C10H10N2O+ 1 174.0788 -0.42
  189.1022 C11H13N2O+ 1 189.1022 -0.26
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  65.0383 94210 33
  68.0493 21525.7 7
  69.057 24300.8 8
  70.065 49069.9 17
  77.0385 89574.4 32
  79.0546 14335.1 5
  81.0446 56286.5 20
  91.0542 158123.7 56
  92.0495 33435 11
  93.0334 24517.9 8
  93.0574 14979.4 5
  94.0651 36487 13
  95.0489 24986.5 8
  95.0605 74648.4 26
  96.0442 55803.9 19
  96.0682 374933.4 134
  98.0601 166289.9 59
  103.0543 53534.7 19
  104.0495 888970 318
  105.0335 51388 18
  105.0445 42559.6 15
  105.0572 17504.4 6
  105.0699 49996.7 17
  106.0651 551765.1 197
  111.0442 16716.3 5
  111.0553 22736 8
  115.0542 39272.7 14
  117.0573 87820.7 31
  117.0698 201243.3 72
  118.0651 343573.5 123
  120.0808 294192.8 105
  129.0572 26841.8 9
  130.0651 373843.8 133
  131.0603 38305.2 13
  131.0729 479837.2 171
  132.0683 33797.4 12
  132.0808 231260 82
  133.0521 58823.1 21
  133.0762 55103.5 19
  134.0966 56754.4 20
  144.0808 397300 142
  145.0648 175315.3 62
  145.0759 84022.9 30
  145.0888 20457.1 7
  146.0838 475802.4 170
  146.0964 76660 27
  147.0916 822199 294
  148.0757 30335.7 10
  149.0708 45705 16
  157.0522 66992.4 24
  158.0608 18213.7 6
  159.0921 21158.4 7
  160.0996 25248 9
  161.1073 383392.2 137
  172.0755 83597.4 29
  173.0709 17419.9 6
  174.0787 420084.6 150
  189.1022 2788112 999
//