ACCESSION: MSBNK-NaToxAq-NA001627
RECORD_TITLE: alpha-Cyperone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 22

CH$NAME: alpha-Cyperone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₂O
CH$EXACT_MASS: 218.1671
CH$SMILES: CC1=C2CC(CCC2(CCC1=O)C)C(=C)C
CH$IUPAC: InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3
CH$LINK: INCHIKEY KUFXJZXMWHNCEH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:273568
CH$LINK: COMPTOX DTXSID30297885

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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.102 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 219.1742
MS$FOCUSED_ION: PRECURSOR_M/Z 219.1743
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.12.0

PK$SPLASH: splash10-0ika-0910000000-c7bf5a3b2a6bc3ae1114
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0543 C5H7+ 1 67.0542 0.97
  69.07 C5H9+ 1 69.0699 2.37
  77.0388 C6H5+ 1 77.0386 2.52
  79.0544 C6H7+ 1 79.0542 1.89
  81.07 C6H9+ 1 81.0699 1.65
  91.0544 C7H7+ 1 91.0542 1.57
  93.07 C7H9+ 1 93.0699 1.28
  95.0857 C7H11+ 1 95.0855 1.35
  97.0649 C6H9O+ 1 97.0648 1.31
  105.07 C8H9+ 1 105.0699 1.35
  107.0857 C8H11+ 1 107.0855 1.48
  109.0649 C7H9O+ 1 109.0648 1.4
  109.1013 C8H13+ 1 109.1012 1.18
  111.0805 C7H11O+ 1 111.0804 0.89
  117.07 C9H9+ 1 117.0699 0.93
  119.0857 C9H11+ 1 119.0855 1.29
  121.065 C8H9O+ 1 121.0648 1.72
  121.1013 C9H13+ 1 121.1012 1.08
  123.0806 C8H11O+ 1 123.0804 1.38
  123.117 C9H15+ 1 123.1168 1.24
  125.0962 C8H13O+ 1 125.0961 0.91
  131.0857 C10H11+ 1 131.0855 1.16
  133.1013 C10H13+ 1 133.1012 1.26
  135.0806 C9H11O+ 1 135.0804 1.42
  135.117 C10H15+ 1 135.1168 1.24
  137.0963 C9H13O+ 1 137.0961 1.51
  137.1326 C10H17+ 1 137.1325 0.67
  139.1118 C9H15O+ 1 139.1117 0.26
  145.1014 C11H13+ 1 145.1012 1.2
  147.117 C11H15+ 1 147.1168 1.3
  149.0963 C10H13O+ 1 149.0961 1.34
  149.1327 C11H17+ 1 149.1325 1.39
  151.1119 C10H15O+ 1 151.1117 1.3
  159.1171 C12H15+ 1 159.1168 1.58
  161.1328 C12H17+ 1 161.1325 1.76
  162.104 C11H14O+ 1 162.1039 0.77
  163.1119 C11H15O+ 1 163.1117 1.14
  173.1327 C13H17+ 1 173.1325 1.54
  175.1483 C13H19+ 1 175.1481 1.17
  176.1198 C12H16O+ 1 176.1196 1.13
  177.1277 C12H17O+ 1 177.1274 1.46
  177.164 C13H21+ 1 177.1638 1.33
  191.1433 C13H19O+ 1 191.143 1.21
  191.1797 C14H23+ 1 191.1794 1.32
  201.164 C15H21+ 1 201.1638 0.87
  204.1511 C14H20O+ 1 204.1509 1.03
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  67.0543 36980 22
  69.07 6228.4 3
  77.0388 5275.7 3
  79.0544 38314.1 23
  81.07 87219.2 52
  91.0544 28544.7 17
  93.07 92014.9 55
  95.0857 271526.7 163
  97.0649 373897.9 225
  105.07 196192.6 118
  107.0857 225965.6 136
  109.0649 47251 28
  109.1013 541569.4 326
  111.0805 548190.8 330
  117.07 12465.6 7
  119.0857 306486 184
  121.065 46729.9 28
  121.1013 231696.7 139
  123.0806 266304.7 160
  123.117 211531.8 127
  125.0962 63386.6 38
  131.0857 156780.6 94
  133.1013 110988.5 66
  135.0806 218416.5 131
  135.117 192133.2 115
  137.0963 74041.4 44
  137.1326 10835.7 6
  139.1118 9889.5 5
  145.1014 695047.2 419
  147.117 333695 201
  149.0963 230291.4 138
  149.1327 65384.3 39
  151.1119 12883.6 7
  159.1171 688461.9 415
  161.1328 503760.9 303
  162.104 14559 8
  163.1119 1656534.4 999
  173.1327 572674.9 345
  175.1483 151210.8 91
  176.1198 35843.5 21
  177.1277 168758.5 101
  177.164 80742.5 48
  191.1433 57610.3 34
  191.1797 98898 59
  201.164 1415673.1 853
  204.1511 19566.9 11
//