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Table 1 Identified, partially identified, and unidentified metabolites different between risk categories in ‘Honeycrisp’ peel from orchards at low or high risk to develop soft scald by 8 weeks cold air storage overall (ASCA; leverage = 0.90 and alpha = 0.001). Abbreviations and mass spectral tags are included in columns 2 and 3, respectively. The evaluation method usedfor each component were non-polar (no symbol), volatile (*), or TMS-Oxime (**) (see second column)a

From: Gene expression and metabolism preceding soft scald, a chilling injury of ‘Honeycrisp’ apple fruit

ID or tentative ID

Metabolite

Mass spectral tag (RT, m/z Target ion)

  

low risk orchards

 

trienol735

(18.8, 203.1789)

 

LC276

(21.5, 109.1024)

 

LC154

(17.2, 556.5310)

 

LC641

(11, 335.2938)

 

LC27

(24, 919.7877)

 

LC203

(24.3, 381.3709)

butyl 2-methylbutenoatec

But2MButen

(7.4, 57)*

 

sester167

(18.1, 203.1809)

 

LC421

(23.4, 365.342)

 

LC196

(23.1, 367.3574)

 

LC278

(24.7, 395.3835)

 

chlor660

(12.4, 337.3098)

 

LC634

(13.3, 283.2654)

 

sester642

(18.1, 205.1952)

 

LC201

(23.7, 391.3569)

 

LC414

(23, 391.3581)

 

LC156

(15.7, 367.3565)

 

LC210

(15.1, 365.3413)

 

LC403

(22.4, 391.3575)

TAG(18:3,18:3,18:3)g

TAG420

(23.3, 873.6960)

 

LC657

(11.8, 207.1737)

 

LC589 TAG

(23.3, 595.4729)

Z,E α-farnesenec

Zefarn

(12.8, 93)*

 

LC194

(22.8, 365.3414)

 

LC198

(23.4, 389.3412)

 

LC557

(14.8, 631.4927)

 

LC531

(14.5, 366.3725)

 

sester650

(11.6, 205.1945)

 

LC408

(22.6, 389.3434)

 

LC171

(18.6, 505.4271)

 

sterB481

(7.8, 441.3738)

 

LC204

(24.2, 393.3711)

 

LC783

(33.3, 681.6336)

aspartic acidc

Asp

(10.5, 232.2)**

 

LC623

(24.5, 573.4877)

 

LC358

(19.7, 565.5668)

 

LC775

(27.1, 575.5033)

 

LC356

(19.5, 335.2596)

TAG(18:1,18:1,18:2)g

TAG226

(27, 601.5177)

 

urs474

(7, 423.3257)

 

LC386

(21.2, 341.3054)

 

LC192

(22, 341.3065)

Farnesyl oleatee

sestc389

(21.3, 205.1647)

 

LC341

(18.8, 665.55)

 

LC28

(24.2, 945.7895)

 

LC120

(26.3, 573.4893)

TAG(18:2,18:2,18:1)g

TAG442

(25.9, 601.5184)

Farnesyl linolenatee

sestc644

(19.5, 205.1943)

Farnesyl linoleatee

sestc546

(20.3, 205.1952)

 

ster263

(3.14, 421.3251)

 

LC354

(19.4, 599.5039)

 

photo431

(24, 749.6224)

shikimic acidc

ShiA

(12.3, 204.1)**

 

LC388TAG

(21.3, 603.5349)

  

high risk orchards

2-methylbutanolc

2MButol

(3.7, 57.1)*

γ-aminobutyric acidc

GABA

(10.6, 304.2)**

β-alaninec

B-Ala

(9.8, 248.2)**

 

LC620

(22.1, 631.5646)

 

LC598

(8.18, 379.3173)

1-hexanolc

1-Hex

(56, 5.2)*

 

LC583

(21.4, 629.5497)

 

LC643

(18.9, 165.0918)

glutamic acidc

GluA

(11.1, 246.2)**

 

GCT204

(24.2, 393.3711)

 

LC558

(15.3, 615.4986)

 

LC149

(14.1, 633.5057)

 

LC596

(6.8, 365.3060)

p-coumaryl esterf

comacyl659

(12.2, 133.0653)

acetic acidc

Ace

(3.1, 60)*

 

LC202

(23.8, 367.3585)

 

LC636

(14, 309.2795)

MGDG (18:2,18:2)b

MGDG313

(17.7, 617.5127)

1-propanolc

1-Pro

(2.4, 31)**

p-coumaryl esterf

comacyl523

(13.4, 133.0645)

 

LC4

(2.3, 219.1729)

 

LC19

(19.7, 893.5409)

 

LC390

(21.4, 395.3677)

campesteryl glucosyl linoleated

CGL

(21.9, 383.3662)

 

LC309

(17.6, 577.4825)

 

LC180

(20.2, 669.5805)

2-ethylhexanolc

2EtHexol

(7.5, 57.1)*

  1. aSee text for method and instrumental specifics
  2. bStandard from Avanti Polar Lipids, Inc, Alabaster, Alabama
  3. cStandard from Sigma-Aldrich, St. Louis, Missouri
  4. dSee Rudell et al., 2011. Phytochem. 72:1328-1340
  5. eSee Additional file 7: Protocol S1
  6. fStandard acquired for p-coumaryl stearate and partial identification of other p-coumaryl esters from Bruce D. Whitaker. See Whitaker, B.D. 2001. J. Agric. Food Chem. 49:3787-3792
  7. gPartially identified using mass spectrum and accurate mass. Exact position of acyl groups is unknown
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