ACCESSION: MSBNK-Kyoto_Univ-CA000097
RECORD_TITLE: Pyrrhoxanthinol; FAB-EBEB; MS2; m/z: 570.33; [M]+*
DATE: 2016.01.19 (Created 2010.04.01, modified 2011.05.10)
AUTHORS: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
LICENSE: CC BY-SA
PUBLICATION: Akimoto, N.; Takashi, M.; Fujiwara, Y.; Hashimoto, K.; Analysis of carotenoids by FAB CID-MS2 (in Japanese). J. Mass Spectrom. Soc. Jpn. 2000, 48, 32-41. doi:10.5702/massspec.48.32
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000097.jpg

CH$NAME: Pyrrhoxanthinol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₇H₄₆O₅
CH$EXACT_MASS: 570.33452
CH$SMILES: C(C12C)C(CC(C)(C)C(C=Cc(c(=O)3)cc(=CC(C)=CC=CC=CC=C(C)C#CC(C4(C)C)=C(C)CC(C4)O)o3)(O2)1)O
CH$IUPAC: InChI=1S/C37H46O5/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)41-31)17-18-37-35(6,7)23-30(39)24-36(37,8)42-37/h9-14,17-19,21,29-30,38-39H,20,22-24H2,1-8H3/b11-9+,12-10+,18-17+,25-13+,26-14+,31-19-/t29-,30+,36-,37+/m1/s1
CH$LINK: CAS 54369-11-8
CH$LINK: INCHIKEY JPHOIGCQEIPBBI-RHYXJIAFSA-N

AC$INSTRUMENT: JMS-HX/HX 110A, JEOL
AC$INSTRUMENT_TYPE: FAB-EBEB
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: ATOM_GUN_CURRENT 5 mA
AC$MASS_SPECTROMETRY: BOMBARDMENT 6 kV xenon
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 3 kV
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar
AC$MASS_SPECTROMETRY: GAS_PRESSURE adjust to attenuate the intensity of the precursor ion by 30 %
AC$MASS_SPECTROMETRY: IONIZATION FAB
AC$MASS_SPECTROMETRY: MATRIX 1-2 uL m-NBA
AC$MASS_SPECTROMETRY: PROBE_TIP stainless-steel

MS$FOCUSED_ION: BASE_PEAK 552.2960
MS$FOCUSED_ION: PRECURSOR_M/Z 570.33
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=552.2960). set 999 for peak(m/z=570.3022,rel=1871).

PK$SPLASH: splash10-0fk9-2961150000-b7c4eae316145ca13b2e
PK$NUM_PEAK: 617
PK$PEAK: m/z int. rel.int.
  0.0100 0.01 0
  5.8425 0.01 0
  7.9379 0.02 0
  12.9072 0.01 0
  14.0053 0.02 0
  15.0251 0.10 2
  19.0120 0.01 0
  21.5955 0.02 0
  21.8713 0.01 0
  22.9870 0.04 1
  25.0277 0.01 0
  26.0160 0.13 2
  27.0238 0.81 15
  28.0266 0.06 1
  29.0333 1.03 19
  30.0331 0.01 0
  31.0146 0.18 3
  33.0699 0.01 0
  35.1586 0.04 1
  35.9748 0.02 0
  37.0148 0.14 3
  38.0138 0.31 6
  39.0267 2.55 48
  40.0368 0.32 6
  41.0432 5.14 96
  42.0313 0.19 4
  43.0226 16.98 318
  44.0264 0.16 3
  45.0331 0.25 5
  47.0380 0.02 0
  48.6602 0.01 0
  49.0020 0.05 1
  49.2784 0.01 0
  50.0129 0.73 14
  51.0232 1.84 34
  51.5439 0.05 1
  52.0314 0.59 11
  53.0398 2.48 46
  53.7053 0.04 1
  54.0446 0.15 3
  55.0501 4.73 89
  56.0701 0.22 4
  56.3367 0.02 0
  57.0699 2.77 52
  57.4472 0.04 1
  58.0168 0.04 1
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  60.0446 0.01 0
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  552.2960 53.37 999
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  570.3022 99.97 999
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  574.8634 1.02 19
//