ACCESSION: MSBNK-HBM4EU-HB004001
RECORD_TITLE: Cyclopeptin; LC-ESI-ITFT; MS2; CE: 60%; 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 700
CH$NAME: Cyclopeptin
CH$NAME: Cyclopeptine
CH$NAME: 3-benzyl-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H16N2O2
CH$EXACT_MASS: 280.1212
CH$SMILES: CN1C(C(=O)NC2=CC=CC=C2C1=O)CC3=CC=CC=C3
CH$IUPAC: InChI=1S/C17H16N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-10,15H,11H2,1H3,(H,18,20)
CH$LINK: CAS
50886-63-0
CH$LINK: CHEBI
71320
CH$LINK: PUBCHEM
CID:15649435
CH$LINK: INCHIKEY
KSQNKZMAMGACTL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
22369699
AC$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 60 % (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$CHROMATOGRAPHY: RETENTION_TIME 16.952 min
AC$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 281.1291
MS$FOCUSED_ION: PRECURSOR_M/Z 281.1285
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17811121.11206
MS$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$SPLASH: splash10-0089-0910000000-362608bd015f736e45d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0543 C7H7+ 1 91.0542 0.58
105.07 C8H9+ 1 105.0699 1.44
120.0445 C7H6NO+ 1 120.0444 1.19
131.0493 C9H7O+ 1 131.0491 1.13
132.0446 C8H6NO+ 1 132.0444 1.49
132.0811 C9H10N+ 1 132.0808 2.35
134.0965 C9H12N+ 1 134.0964 0.4
144.0811 C10H10N+ 1 144.0808 2.14
146.0238 C8H4NO2+ 1 146.0237 1.08
146.0838 C9H10N2+ 1 146.0838 -0.06
148.0395 C8H6NO2+ 1 148.0393 1.08
160.0758 C10H10NO+ 1 160.0757 0.68
161.0472 C9H7NO2+ 1 161.0471 0.36
161.0708 C9H9N2O+ 1 161.0709 -0.71
177.0659 C9H9N2O2+ 1 177.0659 0.31
189.0659 C10H9N2O2+ 1 189.0659 0.36
190.0738 C10H10N2O2+ 1 190.0737 0.7
196.1122 C14H14N+ 1 196.1121 0.6
206.0973 C15H12N+ 1 206.0964 4.27
222.0915 C15H12NO+ 1 222.0913 0.66
238.0863 C15H12NO2+ 1 238.0863 -0.01
250.0863 C16H12NO2+ 1 250.0863 0.07
253.1338 C16H17N2O+ 1 253.1335 0.95
263.1178 C17H15N2O+ 1 263.1179 -0.31
281.1288 C17H17N2O2+ 1 281.1285 1.06
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
91.0543 26143.9 40
105.07 2571.3 4
120.0445 557088.9 870
131.0493 60033.7 93
132.0446 16906.4 26
132.0811 6496.6 10
134.0965 639155.3 999
144.0811 2316.5 3
146.0238 91892.5 143
146.0838 17651.1 27
148.0395 205235.2 320
160.0758 67014.5 104
161.0472 39018.9 60
161.0708 13240 20
177.0659 12519 19
189.0659 37445.4 58
190.0738 33975.8 53
196.1122 44088.4 68
206.0973 5923.7 9
222.0915 56728.6 88
238.0863 9184.7 14
250.0863 30264.4 47
253.1338 3887.7 6
263.1178 12422.2 19
281.1288 253545.6 396
//
