ACCESSION: MSBNK-CASMI_2016-SM866001
RECORD_TITLE: 4-Aminoantipyrine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8660
CH$NAME: 4-Aminoantipyrine
CH$NAME: 4-amino-1,5-dimethyl-2-phenylpyrazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H13N3O
CH$EXACT_MASS: 203.10586
CH$SMILES: CN1N(C(=O)C(N)=C1C)c1ccccc1
CH$IUPAC: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
CH$LINK: CAS
83-07-8
CH$LINK: CHEBI
59026
CH$LINK: PUBCHEM
CID:2151
CH$LINK: INCHIKEY
RLFWWDJHLFCNIJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2066
CH$LINK: COMPTOX
DTXSID8048860
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.959 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 101.0709
MS$FOCUSED_ION: PRECURSOR_M/Z 204.1131
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0pb9-9530000000-26160381693c99bce0f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0497 C3H6N+ 1 56.0495 3.66
58.0653 C3H8N+ 1 58.0651 3.09
68.0496 C4H6N+ 1 68.0495 1.83
77.0386 C6H5+ 1 77.0386 0.72
83.0604 C4H7N2+ 1 83.0604 0.4
84.0682 C4H8N2+ 1 84.0682 0.52
85.0761 C4H9N2+ 1 85.076 0.37
94.0652 C6H8N+ 1 94.0651 0.3
95.0491 C6H7O+ 1 95.0491 0.04
104.0495 C7H6N+ 1 104.0495 0.15
106.0653 C7H8N+ 1 106.0651 1.87
109.0648 C7H9O+ 1 109.0648 -0.07
111.0553 C5H7N2O+ 1 111.0553 0.41
118.0652 C8H8N+ 1 118.0651 0.43
120.0444 C7H6NO+ 1 120.0444 -0.26
123.0806 C8H11O+ 1 123.0804 1.61
128.0494 C9H6N+ 1 128.0495 -0.41
130.0652 C9H8N+ 1 130.0651 0.52
131.0604 C8H7N2+ 1 131.0604 0.29
132.0444 C8H6NO+ 1 132.0444 -0.14
132.0809 C9H10N+ 1 132.0808 0.6
134.06 C8H8NO+ 1 134.06 -0.5
141.091 C8H13O2+ 1 141.091 -0.24
142.0652 C10H8N+ 1 142.0651 0.46
144.0806 C10H10N+ 1 144.0808 -0.93
145.0761 C9H9N2+ 1 145.076 0.2
146.0601 C9H8NO+ 1 146.06 0.19
147.0919 C9H11N2+ 1 147.0917 1.84
158.0601 C10H8NO+ 1 158.06 0.6
159.0917 C10H11N2+ 1 159.0917 0.39
160.076 C10H10NO+ 1 160.0757 1.69
161.0712 C9H9N2O+ 1 161.0709 1.34
161.0949 C9H11N3+ 1 161.0947 0.64
163.0863 C9H11N2O+ 1 163.0866 -1.53
170.0601 C11H8NO+ 1 170.06 0.54
172.0631 C10H8N2O+ 1 172.0631 0.15
173.0711 C10H9N2O+ 1 173.0709 0.79
176.1182 C10H14N3+ 1 176.1182 -0.06
177.1024 C10H13N2O+ 1 177.1022 0.76
185.071 C11H9N2O+ 1 185.0709 0.54
187.0867 C11H11N2O+ 1 187.0866 0.33
188.082 C10H10N3O+ 1 188.0818 0.77
189.0898 C10H11N3O+ 1 189.0897 0.46
204.1133 C11H14N3O+ 1 204.1131 0.65
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
56.0497 19832652 999
58.0653 629940 31
68.0496 273138.6 13
77.0386 46821.7 2
83.0604 4712337.5 237
84.0682 36493 1
85.0761 2727487.5 137
94.0652 4141587.8 208
95.0491 97009.6 4
104.0495 788472.9 39
106.0653 29365.7 1
109.0648 88235.6 4
111.0553 1369125 68
118.0652 416906.7 21
120.0444 62039.8 3
123.0806 21584.7 1
128.0494 103720 5
130.0652 226031.6 11
131.0604 29825.4 1
132.0444 100657.6 5
132.0809 122919.4 6
134.06 23865.8 1
141.091 23453.8 1
142.0652 69697.2 3
144.0806 26729.7 1
145.0761 647355.8 32
146.0601 1647980.4 83
147.0919 22762.8 1
158.0601 497408.2 25
159.0917 4919520 247
160.076 56470 2
161.0712 24060 1
161.0949 26952.6 1
163.0863 24753.6 1
170.0601 56261.3 2
172.0631 80542.7 4
173.0711 1238455.4 62
176.1182 190870.1 9
177.1024 71531.7 3
185.071 74098 3
187.0867 4135727 208
188.082 35820.4 1
189.0898 1014780.2 51
204.1133 14116768 711
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