MassBank Record: MSBNK-BAFG-CSL2311107367
ACCESSION: MSBNK-BAFG-CSL2311107367
RECORD_TITLE: Antipyrine; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Antipyrine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C11H12N2O
CH$EXACT_MASS: 188.095
CH$SMILES: CN1N(C(=O)C=C1C)c2ccccc2
CH$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: INCHIKEY
VEQOALNAAJBPNY-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.261 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 189.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-056r-9600000000-a075cd9d1fd57125d47d
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
54.038 1 13
56.0553 40.4 526
58.0684 6.3 82
65.0422 10.1 131
68.0513 0.8 10
77.0415 76.6 999
78.048 2.8 36
79.0557 6.3 82
80.0504 1 13
81.0463 3 39
89.0399 1.8 23
90.0474 1.7 22
91.0552 11.5 149
92.0503 2.1 27
93.0588 2 26
94.0658 1.1 14
95.0607 3.3 43
96.0672 0.9 11
98.0595 2.9 37
101.0397 0.8 10
102.0458 3 39
103.0535 5.2 67
104.0492 17.8 232
105.0567 0.8 10
106.0648 14.4 187
115.0536 13.1 170
117.057 6.7 87
118.065 4.7 61
120.0797 1.4 18
128.0488 3.6 46
129.057 2 26
130.0648 15.7 204
131.0605 17.2 224
132.0668 6 78
143.0731 1.2 15
144.08 2.2 28
145.0742 7.1 92
146.0843 1.4 18
147.0891 1.7 22
//