Table S1: Summary of metabolite ions that showed significant changes in sera of
Pseudosciaena crocea. Ion rank from a loading S-plot of OPLS-DA analysis showed the rank of
ions with the highest confidence and greatest contribution to separation between the first and the
last group of Pseudosciaena crocea collected on October 9 and October 22, 2007,
respectively. Ion rank is the same as labeling of ions with relevant m/z in Figure 5a. Fold
change equals the fold increase in the level observed in the last group compared with the first
group ( Cov. and Cor. >0) or the fold decrease in the level observed in the last group compared
with the first group ( Cov. and Cor. <0). VIP (Variable Importance in the Projection), p value
(P value of Independent T Test ), Cor.(correlation), Cov.(covariance) and factor of change of a
metabolite were obtained from the OPLS-DA analysis by use of the data sets in positive ion scan
mode or negative ion scan mode corresponding to positive ion or negative ion of relevant adduct
in the third column respectively.
Empirical
RT (min)_m/z
Identity
Adduct *
Mass
element
error
composition
(ppm)
Factor
VIP
p value
Cor.
Cov.
of
Change
Phosphatidylcholine
PC with HUFA at the sn-1 position
11.75_852.5573
20:5/22:6
[M+H]+
3.5
7.646 8.20×10-13
[M+HCOOH-H] C51H79NO10P
2.5
2.360 3.02×10
-6
C50H79NO8P
-
11.66_896.5464
0.845
0.248
1.96
0.67
0.101
1.37
11.49_826.5397
18:4/22:6
[M+H]+
C48H77NO8P
1.2
4.186 9.00×10-14
0.861
0.136
3.79
12.42_854.5681
20:4/22:6
[M+H]+
C50H81NO8P
2.2
4.122 9.22×10-10
0.763
0.133
1.67
12.07_878.5711
22:6/22:6
[M+H]+
C52H81NO8P
1.2
3.932 9.93×10-3
0.457
0.127
1.38
3.7
10.588 7.25×10-17
-0.906
-0.343
1.55
1.9
-10
-0.794
-0.2
1.63
4.177
3.75×10-17
-0.918
-0.178
2.00
4.6
7.939
1.83×10-12
-0.835
-0.257
1.40
PC with SFA or MUFA at the sn-1 position
13.83_806.5730
16:0/22:6
[M+H]+
C46H81NO8P
-
13.71_850.5614
[M+HCOOH-H] C47H81NO10P
13.73_790.5374
[M-CH3]-
13.41_780.5579
[M+H]+
16:0/20:5
C45H77NO8P
C44H79NO8P
1.6
4.673 5.81×10
13.25_824.5465
[M+HCOOH-H]- C45H79NO10P
2.8
4.277 9.37×10-12
-0.839
-0.183
1.57
13.25_764.5241
[M-CH3]-
C43H75NO8P
1.4
3.745 2.17×10-8
-0.882
-0.16
1.75
[M+H]+
C44H81NO8P
3.2
5.244 3.45×10-8
-0.87
-0.17
1.62
14.48_826.5614
[M+HCOOH-H]- C45H80NO9P
1.9
3.042 3.53×10-11
-0.822
-0.13
1.58
14.51_766.5383
[M-CH3]-
0.5
2.798
6.91×10-16
-0.895
-0.12
1.91
12.66_804.5529
[M+H]+
3.464
3.62×10-3
-0.51
-0.112
1.36
2.303
8.24×10-4
-0.603
-0.098
1.46
3.022
4.80×10-11
-0.832
-0.098
1.48
14.73_782.5675
16:0/20:4
16:1/22:6
12.59_848.5456
14.59_808.5856
C43H77NO8P
C46H79NO8P
[M+HCOOH-H]- C47H79NO10P
18:0/20:5
+
[M+H]
C46H83NO8P
1.7
1.6
0.0
15.28_808.5853
16:0/22:5
[M+H]+
C46H83NO8P
0.4
2.912 1.38×10-3
-0.584
-0.094
1.63
2.8
5.528 9.23×10-8
-0.818
-0.179
1.73
3.1
3.096
2.72×10-6
-0.78
-0.132
1.77
2.423
2.4×10-11
-0.799
-0.104
1.76
3.20×10-7
-0.803
-0.098
1.75
PC with plasmalogen at the sn-1 position
15.21_792.5885
p-16:0/22:5
[M+H]+
C46H83NO7P
14.93_836.5832
[M+HCOOH-H]-
14.91_776.5615
[M-CH3]-
14.63_766.5762
[M+H]+
C44H80NO7P
2.2
3.014
[M+H]+
C30H51NO7P
3.0
7.289 3.70×10-10
0.789
0.236
4.73
6.77_612.3323
[M+HCOOH-H]- C31H51NO9P
3.6
3.688 1.15×10-12
0.858
0.158
4.30
6.78_552.3079
[M-CH3]-
C29H47NO7P
2.0
8.207 3.92×10-15
0.896
0.351
3.11
[M+H]+
C26H55NO7P
4.0
3.522 1.61×10-5
0.7
0.114
1.98
2.4
2.288
1.00×10-2
0.442
0.098
1.40
3.502
3.62×10-11
0.809
0.113
2.08
-13
0.857
0.192
1.93
1.60×10-3
0.489
0.109
1.61
p-16:0/20:4
C47H83NO9P
C45H79NO7P
2.7
Lysophosphatidyl choline
6.96_568.3386
9.14_524.3695
22:6
18:0
8.99_508.3391
[M-CH3]-
8.08_522.3543
[M+H]+
18:1
C25H51NO7P
C26H53NO7P
-
7.93_506.3228
[M-CH3]
7.79_496.3383
16:0
[M+H]+
C24H51NO7P
4.0
3.372
6.31_542.3234
20:5
[M+H]+
C28H49NO7P
2.8
2.899 2.40×10-14
0.818
0.094
4.96
[M-CH3]-
C27H45NO7P
4.2
4.077 2.46×10-14
0.891
0.174
3.73
6.15_526.2912
C25H49NO7P
3.3
3.8
4.486 3.24×10
6.93_528.3070
20:4
[M-CH3]-
C27H47NO7P
3.8
3.055 5.20×10-14
0.876
0.131
3.60
7.31_554.3249
22:5
[M-CH3]-
C29H49NO7P
0.5
2.518 4.70×10-14
0.918
0.108
6.04
C21H35O5
4.6
3.62 2.84×10-9
-0.898
-0.155
1.90
C26H44NO7S
2.5
3.105 4.59×10-4
0.342
0.133
7.18
Corticosterone metabolite
9.71_367.2501
cortol
[M -H]-
Cholic acid metabolite
2.69_514.2826
taurocholic acid [M -H]-