MassBank Record: MSBNK-BAFG-CSL23111027068
ACCESSION: MSBNK-BAFG-CSL23111027068
RECORD_TITLE: Pantothenic acid; 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$NAME: Pantothenic acid
CH$COMPOUND_CLASS:
CH$FORMULA: C9H17NO5
CH$EXACT_MASS: 219.1107
CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O
CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)
CH$LINK: CAS
79-83-4
CH$LINK: INCHIKEY
GHOKWGTUZJEAQD-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$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 4.792 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 220.118
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: splash10-00dl-9000000000-89992410809d8118edab
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
30.0337 6.2 268
31.0181 0.4 17
39.0227 1.6 69
41.0383 5.3 229
42.0342 1.1 47
43.0176 12.5 540
45.0326 1.9 82
55.0181 1.8 77
55.0539 1.8 77
56.0123 2.8 121
57.07 5.5 237
59.0487 2 86
65.038 1.5 64
67.0533 10.1 436
69.0686 1.7 73
70.0284 23.1 999
72.0437 8.5 367
73.0286 3.1 134
74.0227 1.6 69
79.0534 1.5 64
80.0501 0.5 21
81.0566 0.9 38
81.0679 1.1 47
83.0474 0.9 38
85.064 3.3 142
86.0965 0.6 25
90.0547 9.3 402
95.0481 6.5 281
96.0797 4.9 211
98.0231 8.2 354
112.0751 0.7 30
113.0585 1.6 69
124.0743 7.7 333
142.0846 0.8 34
//