ACCESSION: MSBNK-HBM4EU-HB001343
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 140%; 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$EXACT_MASS: 188.0950
CH$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: KEGG D01776
CH$LINK: PUBCHEM CID:2206
CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2121

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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 140% (nominal)
AC$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: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-0a4i-9700000000-48de5697c86581ad0e4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0336 C3H4N+ 1 54.0338 -4.43
  55.0176 C3H3O+ 1 55.0178 -3.64
  55.0414 C3H5N+ 1 55.0417 -4.01
  56.0492 C3H6N+ 1 56.0495 -4.84
  58.0649 C3H8N+ 1 58.0651 -4.51
  65.0384 C5H5+ 1 65.0386 -2.68
  67.0177 C4H3O+ 1 67.0178 -2.56
  68.0494 C4H6N+ 1 68.0495 -1.7
  69.0571 C4H7N+ 1 69.0573 -2.44
  77.0385 C6H5+ 1 77.0386 -0.41
  78.0464 C6H6+ 1 78.0464 -0.46
  79.0542 C6H7+ 1 79.0542 -0.5
  80.0494 C5H6N+ 1 80.0495 -1.28
  81.0447 C4H5N2+ 1 81.0447 0.13
  82.0287 C4H4NO+ 1 82.0287 -0.71
  83.0601 C4H7N2+ 1 83.0604 -3.5
  89.0387 C7H5+ 1 89.0386 1.2
  90.0339 C6H4N+ 1 90.0338 0.61
  90.0464 C7H6+ 1 90.0464 0.32
  91.0542 C7H7+ 1 91.0542 0.22
  92.0495 C6H6N+ 1 92.0495 0.74
  93.0573 C6H7N+ 1 93.0573 0.16
  94.0651 C6H8N+ 1 94.0651 -0.41
  95.0492 C6H7O+ 1 95.0491 0.14
  95.0604 C5H7N2+ 1 95.0604 0.51
  96.0443 C5H6NO+ 1 96.0444 -1.11
  96.0681 C5H8N2+ 1 96.0682 -0.61
  98.0601 C5H8NO+ 1 98.06 0.24
  102.0465 C8H6+ 1 102.0464 0.58
  103.0543 C8H7+ 1 103.0542 0.34
  104.0495 C7H6N+ 1 104.0495 0.43
  105.0447 C6H5N2+ 1 105.0447 0.09
  106.0651 C7H8N+ 1 106.0651 -0.07
  115.0542 C9H7+ 1 115.0542 0.2
  116.0495 C8H6N+ 1 116.0495 -0.03
  116.0621 C9H8+ 1 116.0621 0.74
  117.0573 C8H7N+ 1 117.0573 -0.27
  117.07 C9H9+ 1 117.0699 0.68
  118.0651 C8H8N+ 1 118.0651 -0.12
  119.0606 C7H7N2+ 1 119.0604 1.64
  120.081 C8H10N+ 1 120.0808 1.61
  128.0495 C9H6N+ 1 128.0495 0.35
  129.0449 C8H5N2+ 1 129.0447 1.08
  129.0574 C9H7N+ 1 129.0573 0.93
  130.0651 C9H8N+ 1 130.0651 0.1
  131.0604 C8H7N2+ 1 131.0604 -0.11
  131.073 C9H9N+ 1 131.073 0.1
  132.0442 C8H6NO+ 1 132.0444 -1.11
  132.0682 C8H8N2+ 1 132.0682 -0.11
  132.0806 C9H10N+ 1 132.0808 -1.63
  133.0522 C8H7NO+ 1 133.0522 0.05
  134.0474 C7H6N2O+ 1 134.0475 -0.85
  143.0732 C10H9N+ 1 143.073 1.77
  144.0811 C10H10N+ 1 144.0808 2.39
  145.076 C9H9N2+ 1 145.076 -0.45
  146.0599 C9H8NO+ 1 146.06 -1.14
  146.0839 C9H10N2+ 1 146.0838 0.39
  147.0918 C9H11N2+ 1 147.0917 0.59
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  54.0336 15605.7 12
  55.0176 17996.8 14
  55.0414 19669.5 15
  56.0492 1266042.2 999
  58.0649 225052.6 177
  65.0384 253357.3 199
  67.0177 10116.3 7
  68.0494 33022.8 26
  69.0571 24388.5 19
  77.0385 1157188.5 913
  78.0464 102193.1 80
  79.0542 161994.3 127
  80.0494 20397.8 16
  81.0447 58323.4 46
  82.0287 21931.1 17
  83.0601 8814.3 6
  89.0387 29709.3 23
  90.0339 19067.2 15
  90.0464 40187.2 31
  91.0542 263704.9 208
  92.0495 50280 39
  93.0573 43504.8 34
  94.0651 27682.4 21
  95.0492 251946.6 198
  95.0604 64634.4 51
  96.0443 7175.6 5
  96.0681 7159.3 5
  98.0601 51570.2 40
  102.0465 68215.3 53
  103.0543 160165.3 126
  104.0495 399124.4 314
  105.0447 880760.8 694
  106.0651 331622.8 261
  115.0542 225406.4 177
  116.0495 17535.8 13
  116.0621 18472.9 14
  117.0573 128999.4 101
  117.07 39864.7 31
  118.0651 96667.4 76
  119.0606 13432 10
  120.081 25548.2 20
  128.0495 54765.5 43
  129.0449 13297.3 10
  129.0574 48711.9 38
  130.0651 259510.9 204
  131.0604 233692.3 184
  131.073 23686.5 18
  132.0442 13437.6 10
  132.0682 79267.3 62
  132.0806 13254.4 10
  133.0522 13002.5 10
  134.0474 9150.5 7
  143.0732 18258.3 14
  144.0811 28801.1 22
  145.076 90540 71
  146.0599 14748.7 11
  146.0839 11454.7 9
  147.0918 14870.4 11
//