ACCESSION: MSBNK-HBM4EU-HB004000
RECORD_TITLE: Cyclopeptin; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 16.952 min
AC$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$SPLASH: splash10-001i-0980000000-5e5229cc38025e5347f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0542 C7H7+ 1 91.0542 -0.34
105.07 C8H9+ 1 105.0699 0.93
120.0446 C7H6NO+ 1 120.0444 1.89
131.0495 C9H7O+ 1 131.0491 2.41
132.0446 C8H6NO+ 1 132.0444 1.38
132.0808 C9H10N+ 1 132.0808 0.27
134.0966 C9H12N+ 1 134.0964 0.97
144.0805 C10H10N+ 1 144.0808 -1.77
146.0239 C8H4NO2+ 1 146.0237 1.5
146.0841 C9H10N2+ 1 146.0838 1.4
148.0395 C8H6NO2+ 1 148.0393 1.49
160.0759 C10H10NO+ 1 160.0757 1.06
161.0471 C9H7NO2+ 1 161.0471 0.08
161.0713 C9H9N2O+ 1 161.0709 2.13
177.0661 C9H9N2O2+ 1 177.0659 1.26
189.0659 C10H9N2O2+ 1 189.0659 0.44
190.0739 C10H10N2O2+ 1 190.0737 1.26
196.1123 C14H14N+ 1 196.1121 0.92
206.0963 C15H12N+ 1 206.0964 -0.84
222.0917 C15H12NO+ 1 222.0913 1.41
238.0862 C15H12NO2+ 1 238.0863 -0.14
250.0863 C16H12NO2+ 1 250.0863 0.37
253.1334 C16H17N2O+ 1 253.1335 -0.38
263.1182 C17H15N2O+ 1 263.1179 1.19
281.1289 C17H17N2O2+ 1 281.1285 1.61
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
91.0542 16115.5 12
105.07 2636.9 1
120.0446 627468.6 473
131.0495 32219.9 24
132.0446 16089.9 12
132.0808 4849.5 3
134.0966 522470.2 394
144.0805 3351.4 2
146.0239 31523.3 23
146.0841 15366.3 11
148.0395 123825.5 93
160.0759 70887.7 53
161.0471 11197.8 8
161.0713 11922.9 9
177.0661 12584 9
189.0659 39808.9 30
190.0739 25606.9 19
196.1123 23836.7 17
206.0963 6216.3 4
222.0917 34826.8 26
238.0862 6928.4 5
250.0863 29282.8 22
253.1334 15191.9 11
263.1182 18348.7 13
281.1289 1323157.1 999
//
