MassBank Record: MSBNK-BAFG-CSL2311107353
ACCESSION: MSBNK-BAFG-CSL2311107353
RECORD_TITLE: Antipyrine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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: splash10-0a7r-5900000000-faba50142491e5cf6273
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
42.0495 0.7 15
51.0267 3.2 72
56.0549 30.3 689
58.0691 8.4 191
65.0415 7.4 168
66.0484 0.5 11
68.0514 0.8 18
69.0596 1 22
77.0407 43.9 999
78.0471 2.3 52
79.0553 5.1 116
81.0456 2.9 65
82.0306 0.5 11
89.0381 1.4 31
90.0457 1 22
91.0546 10 227
92.0494 1.8 40
93.0321 0.5 11
93.0561 1 22
93.07 0.6 13
94.0651 1.4 31
95.0592 3.6 81
96.0456 0.9 20
96.0673 5.1 116
98.0594 3.3 75
102.0459 1.5 34
103.0532 6.5 147
104.049 20.9 475
105.034 0.8 18
105.0553 0.9 20
105.0659 1.9 43
106.0642 18.6 423
115.0525 8.8 200
116.0581 0.9 20
117.0649 10.4 236
118.0635 10.4 236
119.0575 0.7 15
119.0711 0.7 15
120.0796 6.3 143
127.053 1 22
128.0461 3.5 79
129.0555 4 91
130.0636 19.1 434
131.0583 6.4 145
131.0696 11.9 270
131.0966 0.7 15
132.0432 1 22
132.0732 8.5 193
133.0519 1.7 38
133.0735 0.6 13
134.0446 0.7 15
134.0942 1.2 27
143.0727 1.7 38
144.0798 9.1 207
145.0732 10.7 243
146.0605 0.8 18
146.0832 8.7 197
147.0906 12.2 277
148.077 0.7 15
149.0715 1.3 29
157.0516 1.5 34
159.054 0.7 15
159.0886 1.3 29
160.0997 0.6 13
161.1066 4.1 93
172.0745 1.5 34
173.0716 1.3 29
174.0775 6 136
189.1024 30.7 698
//