MassBank Record: HB001328

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Antipyrine; LC-ESI-ITFT; MS2; CE: 85%; R=15000; [M+H]+

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

ACCESSION: HB001328
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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 5.661 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$SPLASH: splash10-0a4i-4900000000-64710ab0ef012e0cf6af
PK$ANNOTATION: 55.0176 C3H3O+ 1 55.0178 -4.5
  56.0492 C3H6N+ 1 56.0495 -4.09
  58.0649 C3H8N+ 1 58.0651 -3.68
  65.0384 C5H5+ 1 65.0386 -2.75
  68.0494 C4H6N+ 1 68.0495 -1.45
  69.0571 C4H7N+ 1 69.0573 -2.24
  70.0651 C4H8N+ 1 70.0651 -0.51
  77.0385 C6H5+ 1 77.0386 -0.71
  79.0542 C6H7+ 1 79.0542 -0.63
  81.0447 C4H5N2+ 1 81.0447 -0.31
  91.0542 C7H7+ 1 91.0542 0.14
  92.0494 C6H6N+ 1 92.0495 -0.85
  93.0334 C6H5O+ 1 93.0335 -1.48
  93.0573 C6H7N+ 1 93.0573 -0.15
  94.0651 C6H8N+ 1 94.0651 -0.73
  95.0492 C6H7O+ 1 95.0491 0.53
  95.0604 C5H7N2+ 1 95.0604 0.74
  96.0444 C5H6NO+ 1 96.0444 0.07
  96.0682 C5H8N2+ 1 96.0682 0
  98.06 C5H8NO+ 1 98.06 -0.11
  103.0542 C8H7+ 1 103.0542 0.11
  104.0495 C7H6N+ 1 104.0495 -0.01
  105.0335 C7H5O+ 1 105.0335 -0.18
  105.0447 C6H5N2+ 1 105.0447 0.22
  105.0573 C7H7N+ 1 105.0573 0.34
  105.0699 C8H9+ 1 105.0699 -0.05
  106.0651 C7H8N+ 1 106.0651 -0.17
  111.0556 C5H7N2O+ 1 111.0553 3.06
  115.0542 C9H7+ 1 115.0542 -0.24
  117.0573 C8H7N+ 1 117.0573 0.22
  117.0699 C9H9+ 1 117.0699 -0.2
  118.0651 C8H8N+ 1 118.0651 -0.21
  120.0808 C8H10N+ 1 120.0808 0.14
  129.0574 C9H7N+ 1 129.0573 1.07
  130.0652 C9H8N+ 1 130.0651 0.24
  131.0603 C8H7N2+ 1 131.0604 -0.43
  131.0729 C9H9N+ 1 131.073 -0.11
  132.0442 C8H6NO+ 1 132.0444 -1.07
  132.0681 C8H8N2+ 1 132.0682 -0.88
  132.0808 C9H10N+ 1 132.0808 0.02
  133.0523 C8H7NO+ 1 133.0522 0.44
  133.0763 C8H9N2+ 1 133.076 1.77
  134.0963 C9H12N+ 1 134.0964 -0.98
  143.0732 C10H9N+ 1 143.073 1.67
  144.0808 C10H10N+ 1 144.0808 0.17
  145.0649 C10H9O+ 1 145.0648 0.53
  145.076 C9H9N2+ 1 145.076 -0.02
  146.0838 C9H10N2+ 1 146.0838 -0.13
  146.0964 C10H12N+ 1 146.0964 -0.05
  147.0917 C9H11N2+ 1 147.0917 -0.03
  149.0707 C8H9N2O+ 1 149.0709 -1.73
  157.0521 C10H7NO+ 1 157.0522 -0.63
  159.0555 C9H7N2O+ 1 159.0553 1.5
  159.092 C10H11N2+ 1 159.0917 2.31
  160.0994 C10H12N2+ 1 160.0995 -0.85
  161.1073 C10H13N2+ 1 161.1073 -0.09
  172.0757 C11H10NO+ 1 172.0757 0
  173.0708 C10H9N2O+ 1 173.0709 -0.59
  174.0787 C10H10N2O+ 1 174.0788 -0.58
  189.1023 C11H13N2O+ 1 189.1022 0.11
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  55.0176 55774 35
  56.0492 1581542.5 999
  58.0649 971872 613
  65.0384 256928.4 162
  68.0494 52161 32
  69.0571 62935.7 39
  70.0651 37782.4 23
  77.0385 522853 330
  79.0542 93115.5 58
  81.0447 131351.4 82
  91.0542 309860.7 195
  92.0494 84431.7 53
  93.0334 35244.4 22
  93.0573 42036.2 26
  94.0651 65564.1 41
  95.0492 115525.9 72
  95.0604 145896.1 92
  96.0444 67584.5 42
  96.0682 432715 273
  98.06 324460.4 204
  103.0542 163908.3 103
  104.0495 1487790.5 939
  105.0335 60123.8 37
  105.0447 233297.6 147
  105.0573 92224.5 58
  105.0699 60467.2 38
  106.0651 1314948.4 830
  111.0556 23025 14
  115.0542 152359.6 96
  117.0573 204158.4 128
  117.0699 407512.8 257
  118.0651 461520.1 291
  120.0808 357884.4 226
  129.0574 102587.7 64
  130.0652 589878.8 372
  131.0603 184963.4 116
  131.0729 496961.2 313
  132.0442 24018.2 15
  132.0681 120862.1 76
  132.0808 215954.8 136
  133.0523 108800.6 68
  133.0763 62087 39
  134.0963 94942.3 59
  143.0732 42487.5 26
  144.0808 386386.6 244
  145.0649 157615.7 99
  145.076 226135.8 142
  146.0838 433885.2 274
  146.0964 62707.2 39
  147.0917 802953.9 507
  149.0707 50063.1 31
  157.0521 89486.9 56
  159.0555 33985.3 21
  159.092 32858.5 20
  160.0994 29644.8 18
  161.1073 174507.1 110
  172.0757 48505.9 30
  173.0708 70111.9 44
  174.0787 272323.4 172
  189.1023 791234 499
//