MassBank Record: MSBNK-BAFG-CSL23111018943
ACCESSION: MSBNK-BAFG-CSL23111018943
RECORD_TITLE: m-Hydroxybenzoylecgonine; 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$NAME: m-Hydroxybenzoylecgonine
CH$COMPOUND_CLASS: Metabolite
CH$FORMULA: C16H19NO5
CH$EXACT_MASS: 305.1263
CH$SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC(=CC=C3)O)C(=O)O
CH$IUPAC: InChI=1S/C16H19NO5/c1-17-10-5-6-12(17)14(15(19)20)13(8-10)22-16(21)9-3-2-4-11(18)7-9/h2-4,7,10,12-14,18H,5-6,8H2,1H3,(H,19,20)
CH$LINK: CAS
129944-99-6
CH$LINK: INCHIKEY
XCJJCRPRQYXLRE-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 5.39 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 306.1342
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: splash10-01b9-4900000000-6da30f0220f35b0a87b4
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
44.0507 0.8374 9
57.0588 1.2361 14
65.0398 6.4605 76
67.0428 0.7268 8
67.055 3.2649 38
68.0503 2.83 33
77.0388 1.3494 16
79.0543 0.8728 10
81.0702 1.0204 12
82.0662 27.4031 325
83.0514 1.2988 15
83.0735 8.0989 96
84.0813 1.1473 13
91.0547 14.4592 171
93.0347 23.3514 277
93.0493 0.8258 9
93.07 2.9143 34
94.0664 3.1449 37
96.0813 2.4934 29
100.0764 2.8002 33
107.0738 0.9105 10
108.0814 2.8728 34
109.0665 0.6017 7
111.044 0.7505 8
117.058 0.678 8
119.0497 10.8062 128
121.0296 75.2032 893
122.0968 6.9435 82
124.1126 5.2581 62
132.0807 1.1815 14
135.0674 2.007 23
137.0609 0.9809 11
140.07 1.318 15
140.1062 0.6304 7
150.091 9.0636 107
168.1023 84.0737 999
186.1124 0.6127 7
288.1214 0.8778 10
306.1317 3.9436 46
//