MassBank Record: HB001320

Home Search Record Index Data Privacy Imprint

Antipyrine; LC-ESI-ITFT; MS2; CE: 65%; R=15000; [M+H]+

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

ACCESSION: HB001320
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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 5.562 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$SPLASH: splash10-000i-1900000000-0640bdf863fc04fe54e9
PK$ANNOTATION: 56.0493 C3H6N+ 1 56.0495 -3.24
  58.065 C3H8N+ 1 58.0651 -2.96
  70.0651 C4H8N+ 1 70.0651 -0.42
  77.0386 C6H5+ 1 77.0386 0.01
  79.0542 C6H7+ 1 79.0542 -0.04
  86.0601 C4H8NO+ 1 86.06 0.31
  91.0543 C7H7+ 1 91.0542 0.47
  94.0651 C6H8N+ 1 94.0651 -0.72
  95.0604 C5H7N2+ 1 95.0604 0.18
  96.0445 C5H6NO+ 1 96.0444 1.09
  96.0683 C5H8N2+ 1 96.0682 0.63
  98.0601 C5H8NO+ 1 98.06 0.78
  103.0544 C8H7+ 1 103.0542 1.81
  104.0495 C7H6N+ 1 104.0495 0.64
  105.0336 C7H5O+ 1 105.0335 1.05
  105.07 C8H9+ 1 105.0699 0.75
  106.0652 C7H8N+ 1 106.0651 0.55
  111.0554 C5H7N2O+ 1 111.0553 1.25
  115.0542 C9H7+ 1 115.0542 -0.12
  117.0574 C8H7N+ 1 117.0573 0.96
  117.0699 C9H9+ 1 117.0699 0.54
  118.0652 C8H8N+ 1 118.0651 0.31
  119.0604 C7H7N2+ 1 119.0604 0.15
  120.0809 C8H10N+ 1 120.0808 0.63
  129.0694 C10H9+ 1 129.0699 -3.76
  130.0652 C9H8N+ 1 130.0651 0.86
  131.073 C9H9N+ 1 131.073 0.38
  132.0808 C9H10N+ 1 132.0808 0.37
  133.0523 C8H7NO+ 1 133.0522 0.66
  133.0761 C8H9N2+ 1 133.076 0.85
  134.0965 C9H12N+ 1 134.0964 0.58
  135.0555 C7H7N2O+ 1 135.0553 1.33
  144.0809 C10H10N+ 1 144.0808 0.74
  145.0649 C10H9O+ 1 145.0648 0.66
  145.076 C9H9N2+ 1 145.076 0.01
  145.0886 C10H11N+ 1 145.0886 0.09
  146.084 C9H10N2+ 1 146.0838 0.72
  146.0965 C10H12N+ 1 146.0964 0.18
  147.0917 C9H11N2+ 1 147.0917 0.3
  148.0757 C9H10NO+ 1 148.0757 -0.19
  149.071 C8H9N2O+ 1 149.0709 0.13
  157.0522 C10H7NO+ 1 157.0522 -0.25
  158.0603 C10H8NO+ 1 158.06 1.39
  159.0918 C10H11N2+ 1 159.0917 0.95
  160.0994 C10H12N2+ 1 160.0995 -0.87
  161.1074 C10H13N2+ 1 161.1073 0.45
  162.0906 C10H12NO+ 1 162.0913 -4.51
  171.0915 C11H11N2+ 1 171.0917 -1.05
  172.0757 C11H10NO+ 1 172.0757 0.14
  174.0788 C10H10N2O+ 1 174.0788 0.25
  189.1023 C11H13N2O+ 1 189.1022 0.3
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  56.0493 660906.4 143
  58.065 630369.7 136
  70.0651 42514.2 9
  77.0386 67112.5 14
  79.0542 14219.5 3
  86.0601 19950.1 4
  91.0543 150700.8 32
  94.0651 20056.5 4
  95.0604 55465.6 12
  96.0445 52148.5 11
  96.0683 381271.7 82
  98.0601 148140.8 32
  103.0544 40850.1 8
  104.0495 771177.8 167
  105.0336 38118.1 8
  105.07 48133.1 10
  106.0652 439534.9 95
  111.0554 23343.9 5
  115.0542 25614.3 5
  117.0574 77167 16
  117.0699 180200.1 39
  118.0652 331024.7 71
  119.0604 11256.1 2
  120.0809 287499 62
  129.0694 11121.3 2
  130.0652 368199.2 79
  131.073 506105.5 109
  132.0808 253466.5 55
  133.0523 69489.8 15
  133.0761 65418.6 14
  134.0965 73726.3 16
  135.0555 18111.1 3
  144.0809 469140.7 101
  145.0649 199206.2 43
  145.076 55829.6 12
  145.0886 19587.8 4
  146.084 499740 108
  146.0965 111772.6 24
  147.0917 822152.9 178
  148.0757 54735.5 11
  149.071 56800.3 12
  157.0522 59452.5 12
  158.0603 33225.8 7
  159.0918 16436.6 3
  160.0994 27908.4 6
  161.1074 552797.2 120
  162.0906 9625.6 2
  171.0915 10078.4 2
  172.0757 100128.8 21
  174.0788 405125.8 88
  189.1023 4598481.5 999
//