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MassBank Record: MSBNK-HBM4EU-HB004084

Dehydrocyclopeptine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-HBM4EU-HB004084
RECORD_TITLE: Dehydrocyclopeptine; 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 7200

CH$NAME: Dehydrocyclopeptine
CH$NAME: 1H-1,4-Benzodiazepine-2,5-dione, 3-benzylidene-3,4-dihydro-4-methyl-
CH$NAME: 3-benzylidene-4-methyl-1H-1,4-benzodiazepine-2,5-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H14N2O2
CH$EXACT_MASS: 278.1055
CH$SMILES: CN1C(=CC2=CC=CC=C2)C(=O)NC3=CC=CC=C3C1=O
CH$IUPAC: InChI=1S/C17H14N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-11H,1H3,(H,18,20)
CH$LINK: CAS 31965-37-4
CH$LINK: PUBCHEM CID:92282
CH$LINK: INCHIKEY FYVKHLSOIIPVEH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 83316
CH$LINK: COMPTOX DTXSID10953851

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 17.696 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$FOCUSED_ION: BASE_PEAK 279.1136
MS$FOCUSED_ION: PRECURSOR_M/Z 279.1128
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9269127.76416
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$SPLASH: splash10-004i-0690000000-3bdd97877a37e99e7a70
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0544 C7H7+ 1 91.0542 1.59
  105.0702 C8H9+ 1 105.0699 2.89
  115.0544 C9H7+ 1 115.0542 1.27
  117.0576 C8H7N+ 1 117.0573 2.51
  120.0447 C7H6NO+ 1 120.0444 2.59
  130.0654 C9H8N+ 1 130.0651 1.78
  132.081 C9H10N+ 1 132.0808 1.77
  148.0397 C8H6NO2+ 1 148.0393 2.62
  158.0601 C10H8NO+ 1 158.06 0.58
  160.076 C10H10NO+ 1 160.0757 2.11
  161.0713 C9H9N2O+ 1 161.0709 2.13
  173.0709 C10H9N2O+ 1 173.0709 -0.47
  175.0505 C9H7N2O2+ 1 175.0502 1.55
  186.0553 C11H8NO2+ 1 186.055 1.75
  187.0502 C10H7N2O2+ 1 187.0502 0.24
  194.0969 C14H12N+ 1 194.0964 2.5
  220.0763 C15H10NO+ 1 220.0757 2.88
  222.092 C15H12NO+ 1 222.0913 3.06
  232.0755 C16H10NO+ 1 232.0757 -0.9
  233.1082 C16H13N2+ 1 233.1073 3.79
  234.0909 C16H12NO+ 1 234.0913 -1.74
  238.0867 C15H12NO2+ 1 238.0863 1.72
  246.0777 C16H10N2O+ 1 246.0788 -4.24
  248.0717 C16H10NO2+ 1 248.0706 4.4
  251.1183 C16H15N2O+ 1 251.1179 1.58
  261.1025 C17H13N2O+ 1 261.1022 1.16
  264.0906 C16H12N2O2+ 1 264.0893 4.65
  279.1133 C17H15N2O2+ 1 279.1128 1.91
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  91.0544 186315 101
  105.0702 6325.6 3
  115.0544 12521.3 6
  117.0576 8629.2 4
  120.0447 525074 284
  130.0654 31580.7 17
  132.081 686600.9 372
  148.0397 39715.6 21
  158.0601 24055.4 13
  160.076 13143.2 7
  161.0713 115225.2 62
  173.0709 4302.2 2
  175.0505 19522 10
  186.0553 7996.6 4
  187.0502 8198.7 4
  194.0969 27434.6 14
  220.0763 17096.3 9
  222.092 33422.2 18
  232.0755 9830.6 5
  233.1082 6581.8 3
  234.0909 4324.1 2
  238.0867 18961.4 10
  246.0777 3662.8 1
  248.0717 12991.8 7
  251.1183 89775 48
  261.1025 119524.5 64
  264.0906 2587.3 1
  279.1133 1840800 999
//

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