MassBank Record: HB001336

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Antipyrine; LC-ESI-ITFT; MS2; CE: 105%; R=15000; [M+H]+

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

ACCESSION: HB001336
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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 5.710 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$SPLASH: splash10-0a4i-4900000000-11fc61012dd1f7257af0
PK$ANNOTATION: 55.0176 C3H3O+ 1 55.0178 -4.39
  55.0414 C3H5N+ 1 55.0417 -4.22
  55.054 C4H7+ 1 55.0542 -3.85
  58.0649 C3H8N+ 1 58.0651 -4.58
  65.0384 C5H5+ 1 65.0386 -2.97
  68.0493 C4H6N+ 1 68.0495 -2.78
  69.0571 C4H7N+ 1 69.0573 -2.19
  70.0651 C4H8N+ 1 70.0651 -0.32
  77.0385 C6H5+ 1 77.0386 -0.8
  78.0464 C6H6+ 1 78.0464 -0.34
  79.0542 C6H7+ 1 79.0542 -0.77
  80.0492 C5H6N+ 1 80.0495 -2.88
  81.0447 C4H5N2+ 1 81.0447 -0.51
  82.0287 C4H4NO+ 1 82.0287 -0.03
  86.0601 C4H8NO+ 1 86.06 0.19
  91.0542 C7H7+ 1 91.0542 -0.15
  92.0495 C6H6N+ 1 92.0495 0.03
  93.0572 C6H7N+ 1 93.0573 -1.13
  93.0697 C7H9+ 1 93.0699 -1.74
  94.0651 C6H8N+ 1 94.0651 -0.48
  95.0491 C6H7O+ 1 95.0491 0.06
  95.0604 C5H7N2+ 1 95.0604 -0.21
  96.0443 C5H6NO+ 1 96.0444 -1.1
  96.0682 C5H8N2+ 1 96.0682 -0.37
  98.06 C5H8NO+ 1 98.06 -0.23
  102.0466 C8H6+ 1 102.0464 2.1
  103.0542 C8H7+ 1 103.0542 -0.15
  104.0495 C7H6N+ 1 104.0495 0.1
  105.0337 C7H5O+ 1 105.0335 1.76
  105.0447 C6H5N2+ 1 105.0447 -0.01
  105.0574 C7H7N+ 1 105.0573 0.91
  105.0699 C8H9+ 1 105.0699 -0.14
  106.0651 C7H8N+ 1 106.0651 -0.31
  107.0605 C6H7N2+ 1 107.0604 0.95
  113.0709 C5H9N2O+ 1 113.0709 -0.62
  115.0542 C9H7+ 1 115.0542 -0.24
  116.062 C9H8+ 1 116.0621 -0.68
  117.0573 C8H7N+ 1 117.0573 -0.17
  117.0699 C9H9+ 1 117.0699 -0.13
  118.0651 C8H8N+ 1 118.0651 -0.22
  119.0727 C8H9N+ 1 119.073 -1.94
  120.0808 C8H10N+ 1 120.0808 0.06
  128.0495 C9H6N+ 1 128.0495 0.23
  129.0573 C9H7N+ 1 129.0573 0.1
  130.0651 C9H8N+ 1 130.0651 -0.13
  131.0603 C8H7N2+ 1 131.0604 -0.23
  131.0729 C9H9N+ 1 131.073 -0.6
  132.0444 C8H6NO+ 1 132.0444 -0.29
  132.0682 C8H8N2+ 1 132.0682 -0.11
  132.0808 C9H10N+ 1 132.0808 -0.01
  133.0522 C8H7NO+ 1 133.0522 -0.4
  133.076 C8H9N2+ 1 133.076 -0.33
  134.0477 C7H6N2O+ 1 134.0475 1.79
  134.0965 C9H12N+ 1 134.0964 0.23
  143.0732 C10H9N+ 1 143.073 1.43
  144.0808 C10H10N+ 1 144.0808 -0.07
  145.0648 C10H9O+ 1 145.0648 0.4
  145.076 C9H9N2+ 1 145.076 -0.15
  146.0602 C9H8NO+ 1 146.06 1.15
  146.0838 C9H10N2+ 1 146.0838 -0.36
  146.0962 C10H12N+ 1 146.0964 -1.52
  147.0917 C9H11N2+ 1 147.0917 0.17
  149.071 C8H9N2O+ 1 149.0709 0.73
  155.0605 C10H7N2+ 1 155.0604 0.76
  157.0523 C10H7NO+ 1 157.0522 0.8
  159.0553 C9H7N2O+ 1 159.0553 -0.24
  159.092 C10H11N2+ 1 159.0917 2.2
  161.1068 C10H13N2+ 1 161.1073 -3.04
  173.0709 C10H9N2O+ 1 173.0709 -0.44
  174.0787 C10H10N2O+ 1 174.0788 -0.59
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  55.0176 26560.4 29
  55.0414 15201.7 16
  55.054 8211.9 9
  58.0649 493234.9 546
  65.0384 253685 281
  68.0493 27963.2 30
  69.0571 57019.9 63
  70.0651 11658.3 12
  77.0385 775961.8 860
  78.0464 44263.9 49
  79.0542 155678.2 172
  80.0492 11022.5 12
  81.0447 97458.8 108
  82.0287 10776.5 11
  86.0601 9336.1 10
  91.0542 225262.9 249
  92.0495 78011.6 86
  93.0572 39893.8 44
  93.0697 8486 9
  94.0651 58222.4 64
  95.0491 165728 183
  95.0604 128859.8 142
  96.0443 10523.4 11
  96.0682 128892.6 142
  98.06 188107.6 208
  102.0466 16865.9 18
  103.0542 194500.9 215
  104.0495 752108.8 833
  105.0337 24616.8 27
  105.0447 470213.8 521
  105.0574 51757.2 57
  105.0699 44287.4 49
  106.0651 901271.1 999
  107.0605 15460.5 17
  113.0709 7581.5 8
  115.0542 197385.1 218
  116.062 15710 17
  117.0573 166904.3 185
  117.0699 204991.7 227
  118.0651 245278 271
  119.0727 15886.7 17
  120.0808 133098.9 147
  128.0495 28687.5 31
  129.0573 110057.5 121
  130.0651 407772.3 451
  131.0603 222582.4 246
  131.0729 166154.5 184
  132.0444 19262 21
  132.0682 158578.4 175
  132.0808 50331.9 55
  133.0522 48946.9 54
  133.076 18329.4 20
  134.0477 17162.2 19
  134.0965 21608.7 23
  143.0732 38254.2 42
  144.0808 128617.5 142
  145.0648 34541.3 38
  145.076 198895.4 220
  146.0602 12258.8 13
  146.0838 101441.5 112
  146.0962 16339.4 18
  147.0917 233300.3 258
  149.071 13281.1 14
  155.0605 13253.4 14
  157.0523 21624.6 23
  159.0553 20208.1 22
  159.092 22297.1 24
  161.1068 18717.6 20
  173.0709 39281.9 43
  174.0787 46263.5 51
//