ACCESSION: MSBNK-HBM4EU-HB003970
RECORD_TITLE: Herquline A; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2021.10.11
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2021 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 143
CH$NAME: Herquline A
CH$NAME: 15-methyl-1,15-diazapentacyclo[12.3.1.13,17.18,12.02,7]icos-12(20)-ene-6,9-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H26N2O2
CH$EXACT_MASS: 314.1994
CH$SMILES: CN1CC2CC3CCC(=O)C4C3N2CC1CC5=CC4C(=O)CC5
CH$IUPAC: InChI=1S/C19H26N2O2/c1-20-9-14-8-12-3-5-17(23)18-15-7-11(2-4-16(15)22)6-13(20)10-21(14)19(12)18/h7,12-15,18-19H,2-6,8-10H2,1H3
CH$LINK: CAS
71812-08-3
CH$LINK: PUBCHEM
CID:21126755
CH$LINK: INCHIKEY
UFKNDVKQCSBIQE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
19994714
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.945 min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid
MS$FOCUSED_ION: BASE_PEAK 315.2066
MS$FOCUSED_ION: PRECURSOR_M/Z 315.2067
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23949528.57178
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.2.0
PK$SPLASH: splash10-014i-0129000000-ca1e3d5ce3e5c74fb72b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.065 C4H8N+ 1 70.0651 -2.17
72.0808 C4H10N+ 1 72.0808 -0.22
96.0682 C5H8N2+ 1 96.0682 0.24
97.0759 C5H9N2+ 1 97.076 -1.54
109.0758 C6H9N2+ 1 109.076 -2.15
110.0834 C6H10N2+ 1 110.0838 -3.76
111.0917 C6H11N2+ 1 111.0917 0.42
136.0989 C8H12N2+ 1 136.0995 -4.17
137.0838 C8H11NO+ 1 137.0835 2.17
149.1073 C9H13N2+ 1 149.1073 -0.21
150.0913 C9H12NO+ 1 150.0913 -0.05
150.1151 C9H14N2+ 1 150.1151 -0.49
151.1229 C9H15N2+ 1 151.123 -0.67
162.0911 C10H12NO+ 1 162.0913 -1.32
164.1068 C10H14NO+ 1 164.107 -1.08
176.1068 C11H14NO+ 1 176.107 -0.85
178.1229 C11H16NO+ 1 178.1226 1.57
181.1334 C10H17N2O+ 1 181.1335 -1.02
187.1116 C13H15O+ 1 187.1117 -0.51
188.1066 C12H14NO+ 1 188.107 -2.02
204.1266 C12H16N2O+ 1 204.1257 4.39
205.1334 C12H17N2O+ 1 205.1335 -0.78
206.1404 C12H18N2O+ 1 206.1414 -4.85
207.1489 C12H19N2O+ 1 207.1492 -1.23
219.1489 C13H19N2O+ 1 219.1492 -1.15
240.138 C16H18NO+ 1 240.1383 -1.01
241.1211 C16H17O2+ 1 241.1223 -4.96
257.1656 C16H21N2O+ 1 257.1648 2.92
258.1488 C16H20NO2+ 1 258.1489 -0.31
272.1641 C17H22NO2+ 1 272.1645 -1.4
284.1652 C18H22NO2+ 1 284.1645 2.35
297.196 C19H25N2O+ 1 297.1961 -0.36
298.1799 C19H24NO2+ 1 298.1802 -0.99
300.1837 C18H24N2O2+ 1 300.1832 1.59
313.1897 C19H25N2O2+ 1 313.1911 -4.26
315.2063 C19H27N2O2+ 1 315.2067 -1.31
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
70.065 23004.1 5
72.0808 5121.2 1
96.0682 11015 2
97.0759 77742.4 18
109.0758 9291.9 2
110.0834 5376.8 1
111.0917 6703.9 1
136.0989 12881.9 3
137.0838 6426.8 1
149.1073 280550 66
150.0913 15821.5 3
150.1151 11645.1 2
151.1229 16195.5 3
162.0911 10841.9 2
164.1068 29766.1 7
176.1068 20518.6 4
178.1229 10745.3 2
181.1334 23383 5
187.1116 81875 19
188.1066 14189 3
204.1266 12121 2
205.1334 765950.6 181
206.1404 9879.2 2
207.1489 122273.3 28
219.1489 38490.3 9
240.138 9679.8 2
241.1211 6062.2 1
257.1656 7366.2 1
258.1488 45672 10
272.1641 31383.9 7
284.1652 23276.6 5
297.196 79793.3 18
298.1799 4871.9 1
300.1837 15430.7 3
313.1897 4861.6 1
315.2063 4213970.5 999
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