ACCESSION: MSBNK-MSSJ-MSJ00379
RECORD_TITLE: Poricoic acid B; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 30 V
DATE: 2021.02.10
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: Poricoic acid B
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₃₀H₄₄O₅
CH$EXACT_MASS: 484.31888
CH$SMILES: CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O)C
CH$IUPAC: InChI=1S/C30H44O5/c1-18(2)9-8-10-20(27(34)35)26-24(31)17-30(7)23-12-11-21(19(3)4)28(5,15-14-25(32)33)22(23)13-16-29(26,30)6/h9,12-13,20-21,24,26,31H,3,8,10-11,14-17H2,1-2,4-7H3,(H,32,33)(H,34,35)/t20-,21+,24-,26+,28+,29-,30+/m1/s1
CH$LINK: CAS 137551-39-4
CH$LINK: CHEMSPIDER 4581935
CH$LINK: INCHIKEY NXAZWYWJZDFISF-KXGBKNTBSA-N
CH$LINK: PUBCHEM CID:5471852

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 485.32615
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05r0-0297300000-1c88882fbce30417e773
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  69.0711 0.08 7
  81.0712 0.14 13
  93.0713 0.12 11
  95.0868 0.33 30
  97.0661 0.09 8
  105.0712 0.11 10
  107.0868 0.28 25
  109.1025 0.19 17
  119.0869 0.21 19
  121.1025 0.23 21
  123.0817 0.13 12
  125.0974 0.11 10
  131.0869 0.13 12
  133.1025 0.17 15
  135.1181 0.11 10
  143.0868 0.12 11
  145.1025 0.32 29
  147.1182 0.16 15
  149.1338 0.14 13
  155.0869 0.18 16
  157.1025 0.39 36
  159.1181 0.37 34
  161.1339 0.15 14
  163.1494 0.18 16
  169.1026 0.43 39
  171.1182 0.44 40
  173.1338 0.22 20
  177.0924 0.19 17
  179.1081 0.16 15
  183.1181 0.55 50
  185.0975 0.15 14
  185.1338 0.25 23
  189.1651 0.36 33
  195.1183 0.21 19
  197.1339 0.49 45
  199.1132 0.59 54
  199.1494 0.19 17
  201.1288 0.22 20
  207.1183 0.17 15
  209.1339 0.72 66
  211.1131 0.35 32
  211.1496 2.35 214
  213.1289 0.20 18
  217.1238 0.32 29
  217.1602 0.19 17
  219.1394 0.86 78
  221.1339 0.27 25
  223.1496 1.03 94
  225.1288 0.81 74
  225.1651 0.52 47
  227.1444 0.36 33
  229.1238 0.23 21
  233.1552 0.24 22
  235.1706 0.34 31
  237.1651 0.42 38
  239.1446 0.34 31
  241.1601 0.42 38
  243.1394 0.25 23
  245.155 0.35 32
  247.1497 0.51 46
  249.1653 0.50 46
  251.1445 0.32 29
  253.1601 0.30 27
  255.1758 0.73 66
  265.1601 3.12 284
  265.196 0.36 33
  267.1757 2.62 239
  269.1551 0.35 32
  271.1705 0.22 20
  279.1757 0.26 24
  283.1705 2.01 183
  285.1863 0.36 33
  289.1964 1.15 105
  305.1912 0.30 27
  307.2068 6.34 577
  325.2172 10.97 999
  339.2329 0.28 25
  361.2535 0.40 36
  365.2484 0.29 26
  379.264 0.81 74
  389.2483 0.87 79
  403.3001 0.50 46
  407.2588 1.24 113
  413.2846 0.53 48
  421.3107 0.48 44
  431.2949 2.27 207
  449.3055 2.90 264
  467.3159 1.13 103
//