MassBank Record: HB001328

Home Search Record Index Data Privacy Imprint

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$EXACT_MASS: 188.095
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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 55774.0 35.0
  56.0492 1581540.0 999.0
  58.0649 971872.0 613.0
  65.0384 256928.0 162.0
  68.0494 52161.0 32.0
  69.0571 62935.69921875 39.0
  70.0651 37782.3984375 23.0
  77.0385 522853.0 330.0
  79.0542 93115.5 58.0
  81.0447 131351.0 82.0
  91.0542 309861.0 195.0
  92.0494 84431.703125 53.0
  93.0334 35244.3984375 22.0
  93.0573 42036.19921875 26.0
  94.0651 65564.1015625 41.0
  95.0492 115526.0 72.0
  95.0604 145896.0 92.0
  96.0444 67584.5 42.0
  96.0682 432715.0 273.0
  98.06 324460.0 204.0
  103.0542 163908.0 103.0
  104.0495 1487790.0 939.0
  105.0335 60123.80078125 37.0
  105.0447 233298.0 147.0
  105.0573 92224.5 58.0
  105.0699 60467.19921875 38.0
  106.0651 1314950.0 830.0
  111.0556 23025.0 14.0
  115.0542 152360.0 96.0
  117.0573 204158.0 128.0
  117.0699 407513.0 257.0
  118.0651 461520.0 291.0
  120.0808 357884.0 226.0
  129.0574 102588.0 64.0
  130.0652 589879.0 372.0
  131.0603 184963.0 116.0
  131.0729 496961.0 313.0
  132.0442 24018.19921875 15.0
  132.0681 120862.0 76.0
  132.0808 215955.0 136.0
  133.0523 108801.0 68.0
  133.0763 62087.0 39.0
  134.0963 94942.296875 59.0
  143.0732 42487.5 26.0
  144.0808 386387.0 244.0
  145.0649 157616.0 99.0
  145.076 226136.0 142.0
  146.0838 433885.0 274.0
  146.0964 62707.19921875 39.0
  147.0917 802954.0 507.0
  149.0707 50063.1015625 31.0
  157.0521 89486.8984375 56.0
  159.0555 33985.30078125 21.0
  159.092 32858.5 20.0
  160.0994 29644.80078125 18.0
  161.1073 174507.0 110.0
  172.0757 48505.8984375 30.0
  173.0708 70111.8984375 44.0
  174.0787 272323.0 172.0
  189.1023 791234.0 499.0
//