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MassBank Record: MSBNK-BGC_Munich-RP014201

all trans-Retinal; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+

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

ACCESSION: MSBNK-BGC_Munich-RP014201
RECORD_TITLE: all trans-Retinal; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.24
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 142

CH$NAME: all trans-Retinal
CH$NAME: retinal
CH$NAME: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C20H28O
CH$EXACT_MASS: 284.2140
CH$SMILES: [H]C(=O)\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
CH$IUPAC: InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
CH$LINK: CAS 472-86-6
CH$LINK: CHEBI 17898
CH$LINK: KEGG C00376
CH$LINK: LIPIDMAPS LMPR01090002
CH$LINK: PUBCHEM CID:638015
CH$LINK: INCHIKEY NCYCYZXNIZJOKI-OVSJKPMPSA-N
CH$LINK: CHEMSPIDER 553582
CH$LINK: COMPTOX DTXSID5025998

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.056 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.0747
MS$FOCUSED_ION: PRECURSOR_M/Z 285.2213
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-03g0-0950000000-2da44f02c0e2b72bcb42
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  71.0487 108 23
  75.0182 66 14
  81.1281 54 11
  83.086 76 16
  85.0763 82 18
  95.0856 166 36
  97.064 236 52
  97.1003 196 43
  101.1897 58 12
  105.07 110 24
  109.0648 74 16
  110.0366 40 8
  110.1055 46 10
  112.0761 42 9
  117.0697 52 11
  118.0423 96 21
  120.0316 48 10
  121.1007 116 25
  123.1159 118 26
  124.0987 36 7
  126.0681 36 7
  127.9901 36 7
  133.0167 92 20
  136.1808 40 8
  140.1203 48 10
  142.134 48 10
  143.0252 38 8
  145.1016 64 14
  147.054 48 10
  147.0806 72 15
  147.114 40 8
  154.0649 48 10
  157.1009 90 19
  159.069 36 7
  160.1921 48 10
  161.0951 4518 999
  164.0593 60 13
  164.1555 132 29
  165.1269 64 14
  169.098 42 9
  171.1125 50 11
  171.1987 46 10
  173.1332 78 17
  175.0751 92 20
  175.1482 1802 398
  176.1509 126 27
  177.1259 88 19
  177.1624 620 137
  177.2309 36 7
  178.0646 36 7
  178.1814 40 8
  185.1308 182 40
  187.147 84 18
  189.1259 94 20
  189.1631 174 38
  193.1575 1056 233
  197.133 130 28
  200.0007 52 11
  200.1534 42 9
  201.0575 56 12
  201.1605 56 12
  203.1417 68 15
  203.1804 36 7
  205.1593 74 16
  207.1177 66 14
  210.0121 60 13
  211.11 44 9
  211.1468 270 59
  215.1782 122 26
  219.0116 44 9
  221.1389 70 15
  227.1785 64 14
  245.1189 36 7
  247.028 62 13
  255.0538 66 14
  257.2242 106 23
  267.2096 1116 246
  268.2165 150 33
  270.1336 38 8
  271.1107 44 9
  274.0269 38 8
  283.1423 72 15
  283.178 50 11
  283.2052 160 35
  285.2204 3984 880
  287.1995 62 13
//

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